6-N,13-N-bis(4-tert-butylphenyl)-1,1,4,4,8,8,11,11-octamethyl-6-N,13-N-bis(4-propan-2-ylphenyl)pentacene-6,13-diamine;9,10-dinaphthalen-2-ylanthracene

C102H102N2 — CID 158257016

IUPAC6-N,13-N-bis(4-tert-butylphenyl)-1,1,4,4,8,8,11,11-octamethyl-6-N,13-N-bis(4-propan-2-ylphenyl)pentacene-6,13-diamine;9,10-dinaphthalen-2-ylanthracene
SMILESCC(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2c3cc4c(cc3c(N(c3ccc(C(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3cc5c(cc23)C(C)(C)C=CC5(C)C)C(C)(C)C=CC4(C)C)cc1.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)ccc2c1
InChIInChI=1S/C68H80N2.C34H22/c1-43(2)45-19-27-49(28-20-45)69(51-31-23-47(24-32-51)63(5,6)7)61-53-39-57-59(67(15,16)37-35-65(57,11)12)41-55(53)62(56-42-60-58(40-54(56)61)66(13,14)36-38-68(60,17)18)70(50-29-21-46(22-30-50)44(3)4)52-33-25-48(26-34-52)64(8,9)10;1-3-11-25-21-27(19-17-23(25)9-1)33-29-13-5-7-15-31(29)34(32-16-8-6-14-30(32)33)28-20-18-24-10-2-4-12-26(24)22-28/h19-44H,1-18H3;1-22H
InChIKeyGHKFEFVBJGAINS-UHFFFAOYSA-N
MW1355.95 g/mol
LogP29.66
Rot. Bonds10

About 6-N,13-N-bis(4-tert-butylphenyl)-1,1,4,4,8,8,11,11-octamethyl-6-N,13-N-bis(4-propan-2-ylphenyl)pentacene-6,13-diamine;9,10-dinaphthalen-2-ylanthracene

6-N,13-N-bis(4-tert-butylphenyl)-1,1,4,4,8,8,11,11-octamethyl-6-N,13-N-bis(4-propan-2-ylphenyl)pentacene-6,13-diamine;9,10-dinaphthalen-2-ylanthracene (PubChem CID 158257016) has the molecular formula C102H102N2 and a molecular weight of 1355.95 g/mol. Its IUPAC name is 6-N,13-N-bis(4-tert-butylphenyl)-1,1,4,4,8,8,11,11-octamethyl-6-N,13-N-bis(4-propan-2-ylphenyl)pentacene-6,13-diamine;9,10-dinaphthalen-2-ylanthracene.

Molecular Properties

Compound Name6-N,13-N-bis(4-tert-butylphenyl)-1,1,4,4,8,8,11,11-octamethyl-6-N,13-N-bis(4-propan-2-ylphenyl)pentacene-6,13-diamine;9,10-dinaphthalen-2-ylanthracene
PubChem CID158257016
Molecular FormulaC102H102N2
Molecular Weight1355.95 g/mol
Exact Mass1354.80
IUPAC Name6-N,13-N-bis(4-tert-butylphenyl)-1,1,4,4,8,8,11,11-octamethyl-6-N,13-N-bis(4-propan-2-ylphenyl)pentacene-6,13-diamine;9,10-dinaphthalen-2-ylanthracene
SMILESCC(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2c3cc4c(cc3c(N(c3ccc(C(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3cc5c(cc23)C(C)(C)C=CC5(C)C)C(C)(C)C=CC4(C)C)cc1.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)ccc2c1
InChIInChI=1S/C68H80N2.C34H22/c1-43(2)45-19-27-49(28-20-45)69(51-31-23-47(24-32-51)63(5,6)7)61-53-39-57-59(67(15,16)37-35-65(57,11)12)41-55(53)62(56-42-60-58(40-54(56)61)66(13,14)36-38-68(60,17)18)70(50-29-21-46(22-30-50)44(3)4)52-33-25-48(26-34-52)64(8,9)10;1-3-11-25-21-27(19-17-23(25)9-1)33-29-13-5-7-15-31(29)34(32-16-8-6-14-30(32)33)28-20-18-24-10-2-4-12-26(24)22-28/h19-44H,1-18H3;1-22H
InChIKeyGHKFEFVBJGAINS-UHFFFAOYSA-N
XLogP29.66
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001355.95
LogP ≤ 529.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-N,13-N-bis(4-tert-butylphenyl)-1,1,4,4,8,8,11,11-octamethyl-6-N,13-N-bis(4-propan-2-ylphenyl)pentacene-6,13-diamine;9,10-dinaphthalen-2-ylanthracene with MolForge

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Related Compounds

2-tert-butyl-10-[3-tert-butyl-10-(4-methyl-N-(4-propan-2-ylphenyl)anilino)anthracen-9-yl]-N-(4-methylphenyl)-N-(4-propan-2-ylphenyl)anthracen-9-amine
CID 59133298
9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-dinaphthalen-2-ylanthracene-9,10-diamine
CID 59133433
2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine;9-(2-phenylphenyl)-10-[10-(2-phenylphenyl)anthracen-9-yl]anthracene
CID 159947296
4-N,4-N-dinaphthalen-2-yl-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine;9-N,9-N-diphenyl-10-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine
CID 159721298
10-[4-(N-(4-butan-2-ylphenyl)anilino)phenyl]-2,6-ditert-butyl-N-phenyl-N-(4-propan-2-ylphenyl)anthracen-9-amine
CID 89058649
10-[10-(3,5-ditert-butyl-N-(3,5-ditert-butylphenyl)anilino)-3-naphthalen-2-ylanthracen-9-yl]-N,N-bis(3,5-ditert-butylphenyl)-2-naphthalen-2-ylanthracen-9-amine
CID 169278485
4-(13-bromo-1,1,4,4,8,8,11,11-octamethyl-2,3,9,10-tetrahydropentacen-6-yl)-N-(4-tert-butylphenyl)-N-(4-propan-2-ylphenyl)aniline
CID 89166887
N-(4-carbazol-9-ylphenyl)-10-naphthalen-2-yl-N-phenylanthracen-9-amine
CID 58273881
9-[7-(4-tert-butylphenyl)-9,9-dimethylfluoren-2-yl]-10-(2-naphthalen-2-ylphenyl)anthracene
CID 140808444
5-(4-tert-butylphenyl)-6,12-diphenyl-11-(4-propan-2-ylphenyl)tetracene
CID 162426455
1,1,4,4,8,8,11,11-octamethyl-N-(4-methylphenyl)-13-[4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)phenyl]-N-(4-propan-2-ylphenyl)-2,3,9,10-tetrahydropentacen-6-amine
CID 89167029
6-N,12-N-diphenyl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-naphthalen-2-yl-10-(4-naphthalen-1-ylphenyl)anthracene
CID 159570376

Frequently Asked Questions

What is the IUPAC name of 6-N,13-N-bis(4-tert-butylphenyl)-1,1,4,4,8,8,11,11-octamethyl-6-N,13-N-bis(4-propan-2-ylphenyl)pentacene-6,13-diamine;9,10-dinaphthalen-2-ylanthracene?
The IUPAC name of 6-N,13-N-bis(4-tert-butylphenyl)-1,1,4,4,8,8,11,11-octamethyl-6-N,13-N-bis(4-propan-2-ylphenyl)pentacene-6,13-diamine;9,10-dinaphthalen-2-ylanthracene (CID 158257016) is 6-N,13-N-bis(4-tert-butylphenyl)-1,1,4,4,8,8,11,11-octamethyl-6-N,13-N-bis(4-propan-2-ylphenyl)pentacene-6,13-diamine;9,10-dinaphthalen-2-ylanthracene.
What is the SMILES notation for 6-N,13-N-bis(4-tert-butylphenyl)-1,1,4,4,8,8,11,11-octamethyl-6-N,13-N-bis(4-propan-2-ylphenyl)pentacene-6,13-diamine;9,10-dinaphthalen-2-ylanthracene?
The canonical SMILES for 6-N,13-N-bis(4-tert-butylphenyl)-1,1,4,4,8,8,11,11-octamethyl-6-N,13-N-bis(4-propan-2-ylphenyl)pentacene-6,13-diamine;9,10-dinaphthalen-2-ylanthracene is CC(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2c3cc4c(cc3c(N(c3ccc(C(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3cc5c(cc23)C(C)(C)C=CC5(C)C)C(C)(C)C=CC4(C)C)cc1.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)ccc2c1.
What is the InChIKey of 6-N,13-N-bis(4-tert-butylphenyl)-1,1,4,4,8,8,11,11-octamethyl-6-N,13-N-bis(4-propan-2-ylphenyl)pentacene-6,13-diamine;9,10-dinaphthalen-2-ylanthracene?
The InChIKey is GHKFEFVBJGAINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H80N2.C34H22/c1-43(2)45-19-27-49(28-20-45)69(51-31-23-47(24-32-51)63(5,6)7)61-53-39-57-59(67(15,16)37-35-65(57,11)12)41-55(53)62(56-42-60-58(40-54(56)61)66(13,14)36-38-68(60,17)18)70(50-29-21-46(22-30-50)44(3)4)52-33-25-48(26-34-52)64(8,9)10;1-3-11-25-21-27(19-17-23(25)9-1)33-29-13-5-7-15-31(29)34(32-16-8-6-14-30(32)33)28-20-18-24-10-2-4-12-26(24)22-28/h19-44H,1-18H3;1-22H.
What are the key properties of 6-N,13-N-bis(4-tert-butylphenyl)-1,1,4,4,8,8,11,11-octamethyl-6-N,13-N-bis(4-propan-2-ylphenyl)pentacene-6,13-diamine;9,10-dinaphthalen-2-ylanthracene?
6-N,13-N-bis(4-tert-butylphenyl)-1,1,4,4,8,8,11,11-octamethyl-6-N,13-N-bis(4-propan-2-ylphenyl)pentacene-6,13-diamine;9,10-dinaphthalen-2-ylanthracene has a molecular weight of 1355.95 g/mol, XLogP of 29.66, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,13-N-bis(4-tert-butylphenyl)-1,1,4,4,8,8,11,11-octamethyl-6-N,13-N-bis(4-propan-2-ylphenyl)pentacene-6,13-diamine;9,10-dinaphthalen-2-ylanthracene is sourced from PubChem (CID 158257016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).