9-N,10-N-di(anthracen-2-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;ethane;2,3,6-trimethyl-9-N,10-N-dinaphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine;2,3,6-trimethyl-9-N,10-N-di(phenanthren-1-yl)-9-N,10-N-diphenylanthracene-9,10-diamine;2,3,6-trimethyl-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine

C281H258N10 — CID 161261671

IUPAC9-N,10-N-di(anthracen-2-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;ethane;2,3,6-trimethyl-9-N,10-N-dinaphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine;2,3,6-trimethyl-9-N,10-N-di(phenanthren-1-yl)-9-N,10-N-diphenylanthracene-9,10-diamine;2,3,6-trimethyl-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc2c(N(c3ccccc3)c3c4ccccc4cc4ccccc34)c3cc(C)c(C)cc3c(N(c3ccccc3)c3c4ccccc4cc4ccccc34)c2c1.Cc1ccc2c(N(c3ccccc3)c3ccc4cc5ccccc5cc4c3)c3cc(C)c(C)cc3c(N(c3ccccc3)c3ccc4cc5ccccc5cc4c3)c2c1.Cc1ccc2c(N(c3ccccc3)c3cccc4c3ccc3ccccc34)c3cc(C)c(C)cc3c(N(c3ccccc3)c3cccc4c3ccc3ccccc34)c2c1.Cc1ccc2c(N(c3ccccc3)c3cccc4ccccc34)c3cc(C)c(C)cc3c(N(c3ccccc3)c3cccc4ccccc34)c2c1.Cc1ccc2c(N(c3ccccc3)c3ccccc3)c3cc(C)c(C)cc3c(N(c3ccccc3)c3ccccc3)c2c1
InChIInChI=1S/3C57H42N2.C49H38N2.C41H34N2.10C2H6/c1-37-30-31-50-51(32-37)57(59(45-24-8-5-9-25-45)55-48-28-16-12-20-42(48)36-43-21-13-17-29-49(43)55)53-34-39(3)38(2)33-52(53)56(50)58(44-22-6-4-7-23-44)54-46-26-14-10-18-40(46)35-41-19-11-15-27-47(41)54;1-37-28-31-50-51(34-37)57(59(43-20-8-5-9-21-43)55-27-15-25-47-45-23-13-11-17-41(45)30-33-49(47)55)53-36-39(3)38(2)35-52(53)56(50)58(42-18-6-4-7-19-42)54-26-14-24-46-44-22-12-10-16-40(44)29-32-48(46)54;1-37-22-27-52-53(28-37)57(59(49-20-8-5-9-21-49)51-26-24-45-32-41-15-11-13-17-43(41)34-47(45)36-51)55-30-39(3)38(2)29-54(55)56(52)58(48-18-6-4-7-19-48)50-25-23-44-31-40-14-10-12-16-42(40)33-46(44)35-50;1-33-28-29-42-43(30-33)49(51(39-22-8-5-9-23-39)47-27-15-19-37-17-11-13-25-41(37)47)45-32-35(3)34(2)31-44(45)48(42)50(38-20-6-4-7-21-38)46-26-14-18-36-16-10-12-24-40(36)46;1-29-24-25-36-37(26-29)41(43(34-20-12-6-13-21-34)35-22-14-7-15-23-35)39-28-31(3)30(2)27-38(39)40(36)42(32-16-8-4-9-17-32)33-18-10-5-11-19-33;10*1-2/h3*4-36H,1-3H3;4-32H,1-3H3;4-28H,1-3H3;10*1-2H3
InChIKeyVCQBMEQPSQBHTR-UHFFFAOYSA-N
MW3775.22 g/mol
LogP85.70
Rot. Bonds30

About 9-N,10-N-di(anthracen-2-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;ethane;2,3,6-trimethyl-9-N,10-N-dinaphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine;2,3,6-trimethyl-9-N,10-N-di(phenanthren-1-yl)-9-N,10-N-diphenylanthracene-9,10-diamine;2,3,6-trimethyl-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine

9-N,10-N-di(anthracen-2-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;ethane;2,3,6-trimethyl-9-N,10-N-dinaphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine;2,3,6-trimethyl-9-N,10-N-di(phenanthren-1-yl)-9-N,10-N-diphenylanthracene-9,10-diamine;2,3,6-trimethyl-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine (PubChem CID 161261671) has the molecular formula C281H258N10 and a molecular weight of 3775.22 g/mol. Its IUPAC name is 9-N,10-N-di(anthracen-2-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;ethane;2,3,6-trimethyl-9-N,10-N-dinaphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine;2,3,6-trimethyl-9-N,10-N-di(phenanthren-1-yl)-9-N,10-N-diphenylanthracene-9,10-diamine;2,3,6-trimethyl-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine.

Molecular Properties

Compound Name9-N,10-N-di(anthracen-2-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;ethane;2,3,6-trimethyl-9-N,10-N-dinaphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine;2,3,6-trimethyl-9-N,10-N-di(phenanthren-1-yl)-9-N,10-N-diphenylanthracene-9,10-diamine;2,3,6-trimethyl-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine
PubChem CID161261671
Molecular FormulaC281H258N10
Molecular Weight3775.22 g/mol
Exact Mass3772.05
IUPAC Name9-N,10-N-di(anthracen-2-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;ethane;2,3,6-trimethyl-9-N,10-N-dinaphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine;2,3,6-trimethyl-9-N,10-N-di(phenanthren-1-yl)-9-N,10-N-diphenylanthracene-9,10-diamine;2,3,6-trimethyl-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc2c(N(c3ccccc3)c3c4ccccc4cc4ccccc34)c3cc(C)c(C)cc3c(N(c3ccccc3)c3c4ccccc4cc4ccccc34)c2c1.Cc1ccc2c(N(c3ccccc3)c3ccc4cc5ccccc5cc4c3)c3cc(C)c(C)cc3c(N(c3ccccc3)c3ccc4cc5ccccc5cc4c3)c2c1.Cc1ccc2c(N(c3ccccc3)c3cccc4c3ccc3ccccc34)c3cc(C)c(C)cc3c(N(c3ccccc3)c3cccc4c3ccc3ccccc34)c2c1.Cc1ccc2c(N(c3ccccc3)c3cccc4ccccc34)c3cc(C)c(C)cc3c(N(c3ccccc3)c3cccc4ccccc34)c2c1.Cc1ccc2c(N(c3ccccc3)c3ccccc3)c3cc(C)c(C)cc3c(N(c3ccccc3)c3ccccc3)c2c1
InChIInChI=1S/3C57H42N2.C49H38N2.C41H34N2.10C2H6/c1-37-30-31-50-51(32-37)57(59(45-24-8-5-9-25-45)55-48-28-16-12-20-42(48)36-43-21-13-17-29-49(43)55)53-34-39(3)38(2)33-52(53)56(50)58(44-22-6-4-7-23-44)54-46-26-14-10-18-40(46)35-41-19-11-15-27-47(41)54;1-37-28-31-50-51(34-37)57(59(43-20-8-5-9-21-43)55-27-15-25-47-45-23-13-11-17-41(45)30-33-49(47)55)53-36-39(3)38(2)35-52(53)56(50)58(42-18-6-4-7-19-42)54-26-14-24-46-44-22-12-10-16-40(44)29-32-48(46)54;1-37-22-27-52-53(28-37)57(59(49-20-8-5-9-21-49)51-26-24-45-32-41-15-11-13-17-43(41)34-47(45)36-51)55-30-39(3)38(2)29-54(55)56(52)58(48-18-6-4-7-19-48)50-25-23-44-31-40-14-10-12-16-42(40)33-46(44)35-50;1-33-28-29-42-43(30-33)49(51(39-22-8-5-9-23-39)47-27-15-19-37-17-11-13-25-41(37)47)45-32-35(3)34(2)31-44(45)48(42)50(38-20-6-4-7-21-38)46-26-14-18-36-16-10-12-24-40(36)46;1-29-24-25-36-37(26-29)41(43(34-20-12-6-13-21-34)35-22-14-7-15-23-35)39-28-31(3)30(2)27-38(39)40(36)42(32-16-8-4-9-17-32)33-18-10-5-11-19-33;10*1-2/h3*4-36H,1-3H3;4-32H,1-3H3;4-28H,1-3H3;10*1-2H3
InChIKeyVCQBMEQPSQBHTR-UHFFFAOYSA-N
XLogP85.70
TPSA32.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms291
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003775.22
LogP ≤ 585.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-N,10-N-di(anthracen-2-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;ethane;2,3,6-trimethyl-9-N,10-N-dinaphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine;2,3,6-trimethyl-9-N,10-N-di(phenanthren-1-yl)-9-N,10-N-diphenylanthracene-9,10-diamine;2,3,6-trimethyl-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine with MolForge

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Related Compounds

9-N-anthracen-9-yl-2,3,6-trimethyl-10-N-naphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine
CID 59372294
9-N,10-N-di(anthracen-2-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;ethane
CID 91523910
9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine
CID 59372255
5-N-(3-methylphenyl)-11-N-(4-methylphenyl)-11-N-naphthalen-1-yl-5-N-naphthalen-2-yltetracene-5,11-diamine
CID 23393545
9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dinaphthalen-1-ylanthracene-9,10-diamine
CID 59372301
6-methyl-N-naphthalen-1-yl-N-phenylnaphthalen-2-amine
CID 58876066
N-(3-methylphenyl)-N-phenanthren-2-ylphenanthren-1-amine
CID 140898016
N-(4-methylphenyl)-N-phenylphenanthren-1-amine
CID 140898022
2,3,6-trimethyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine
CID 59372305
4-methyl-N,N-diphenylaniline;N-(4-methylphenyl)-N-naphthalen-1-ylnaphthalen-1-amine;N-(4-methylphenyl)-N-naphthalen-1-ylnaphthalen-2-amine;N-(4-methylphenyl)-N-phenylnaphthalen-1-amine;N-(4-methylphenyl)-N-phenylnaphthalen-2-amine
CID 159675140
N-(4-methylphenyl)-N-naphthalen-1-ylnaphthalen-1-amine;N-(4-methylphenyl)-N-naphthalen-1-ylnaphthalen-2-amine;N-(4-methylphenyl)-N-phenylnaphthalen-1-amine;N-(4-methylphenyl)-N-phenylnaphthalen-2-amine
CID 158140661
1-N-(4-methylphenyl)-4-N,4-N-dinaphthalen-1-yl-1-N-phenylbenzene-1,4-diamine;1-N-(4-methylphenyl)-4-N,4-N-dinaphthalen-2-yl-1-N-phenylbenzene-1,4-diamine;4-N-(4-methylphenyl)-1-N,4-N-dinaphthalen-1-yl-1-N-phenylbenzene-1,4-diamine;4-N-(4-methylphenyl)-4-N-naphthalen-1-yl-1-N,1-N-diphenylbenzene-1,4-diamine;1-N-(4-methylphenyl)-4-N-naphthalen-1-yl-4-N-naphthalen-2-yl-1-N-phenylbenzene-1,4-diamine
CID 161386948

Frequently Asked Questions

What is the IUPAC name of 9-N,10-N-di(anthracen-2-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;ethane;2,3,6-trimethyl-9-N,10-N-dinaphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine;2,3,6-trimethyl-9-N,10-N-di(phenanthren-1-yl)-9-N,10-N-diphenylanthracene-9,10-diamine;2,3,6-trimethyl-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine?
The IUPAC name of 9-N,10-N-di(anthracen-2-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;ethane;2,3,6-trimethyl-9-N,10-N-dinaphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine;2,3,6-trimethyl-9-N,10-N-di(phenanthren-1-yl)-9-N,10-N-diphenylanthracene-9,10-diamine;2,3,6-trimethyl-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine (CID 161261671) is 9-N,10-N-di(anthracen-2-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;ethane;2,3,6-trimethyl-9-N,10-N-dinaphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine;2,3,6-trimethyl-9-N,10-N-di(phenanthren-1-yl)-9-N,10-N-diphenylanthracene-9,10-diamine;2,3,6-trimethyl-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine.
What is the SMILES notation for 9-N,10-N-di(anthracen-2-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;ethane;2,3,6-trimethyl-9-N,10-N-dinaphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine;2,3,6-trimethyl-9-N,10-N-di(phenanthren-1-yl)-9-N,10-N-diphenylanthracene-9,10-diamine;2,3,6-trimethyl-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine?
The canonical SMILES for 9-N,10-N-di(anthracen-2-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;ethane;2,3,6-trimethyl-9-N,10-N-dinaphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine;2,3,6-trimethyl-9-N,10-N-di(phenanthren-1-yl)-9-N,10-N-diphenylanthracene-9,10-diamine;2,3,6-trimethyl-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc2c(N(c3ccccc3)c3c4ccccc4cc4ccccc34)c3cc(C)c(C)cc3c(N(c3ccccc3)c3c4ccccc4cc4ccccc34)c2c1.Cc1ccc2c(N(c3ccccc3)c3ccc4cc5ccccc5cc4c3)c3cc(C)c(C)cc3c(N(c3ccccc3)c3ccc4cc5ccccc5cc4c3)c2c1.Cc1ccc2c(N(c3ccccc3)c3cccc4c3ccc3ccccc34)c3cc(C)c(C)cc3c(N(c3ccccc3)c3cccc4c3ccc3ccccc34)c2c1.Cc1ccc2c(N(c3ccccc3)c3cccc4ccccc34)c3cc(C)c(C)cc3c(N(c3ccccc3)c3cccc4ccccc34)c2c1.Cc1ccc2c(N(c3ccccc3)c3ccccc3)c3cc(C)c(C)cc3c(N(c3ccccc3)c3ccccc3)c2c1.
What is the InChIKey of 9-N,10-N-di(anthracen-2-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;ethane;2,3,6-trimethyl-9-N,10-N-dinaphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine;2,3,6-trimethyl-9-N,10-N-di(phenanthren-1-yl)-9-N,10-N-diphenylanthracene-9,10-diamine;2,3,6-trimethyl-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine?
The InChIKey is VCQBMEQPSQBHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C57H42N2.C49H38N2.C41H34N2.10C2H6/c1-37-30-31-50-51(32-37)57(59(45-24-8-5-9-25-45)55-48-28-16-12-20-42(48)36-43-21-13-17-29-49(43)55)53-34-39(3)38(2)33-52(53)56(50)58(44-22-6-4-7-23-44)54-46-26-14-10-18-40(46)35-41-19-11-15-27-47(41)54;1-37-28-31-50-51(34-37)57(59(43-20-8-5-9-21-43)55-27-15-25-47-45-23-13-11-17-41(45)30-33-49(47)55)53-36-39(3)38(2)35-52(53)56(50)58(42-18-6-4-7-19-42)54-26-14-24-46-44-22-12-10-16-40(44)29-32-48(46)54;1-37-22-27-52-53(28-37)57(59(49-20-8-5-9-21-49)51-26-24-45-32-41-15-11-13-17-43(41)34-47(45)36-51)55-30-39(3)38(2)29-54(55)56(52)58(48-18-6-4-7-19-48)50-25-23-44-31-40-14-10-12-16-42(40)33-46(44)35-50;1-33-28-29-42-43(30-33)49(51(39-22-8-5-9-23-39)47-27-15-19-37-17-11-13-25-41(37)47)45-32-35(3)34(2)31-44(45)48(42)50(38-20-6-4-7-21-38)46-26-14-18-36-16-10-12-24-40(36)46;1-29-24-25-36-37(26-29)41(43(34-20-12-6-13-21-34)35-22-14-7-15-23-35)39-28-31(3)30(2)27-38(39)40(36)42(32-16-8-4-9-17-32)33-18-10-5-11-19-33;10*1-2/h3*4-36H,1-3H3;4-32H,1-3H3;4-28H,1-3H3;10*1-2H3.
What are the key properties of 9-N,10-N-di(anthracen-2-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;ethane;2,3,6-trimethyl-9-N,10-N-dinaphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine;2,3,6-trimethyl-9-N,10-N-di(phenanthren-1-yl)-9-N,10-N-diphenylanthracene-9,10-diamine;2,3,6-trimethyl-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine?
9-N,10-N-di(anthracen-2-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;ethane;2,3,6-trimethyl-9-N,10-N-dinaphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine;2,3,6-trimethyl-9-N,10-N-di(phenanthren-1-yl)-9-N,10-N-diphenylanthracene-9,10-diamine;2,3,6-trimethyl-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine has a molecular weight of 3775.22 g/mol, XLogP of 85.70, 30 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,10-N-di(anthracen-2-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;ethane;2,3,6-trimethyl-9-N,10-N-dinaphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine;2,3,6-trimethyl-9-N,10-N-di(phenanthren-1-yl)-9-N,10-N-diphenylanthracene-9,10-diamine;2,3,6-trimethyl-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine is sourced from PubChem (CID 161261671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).