3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3,4-dimethylphenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3-fluorophenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine;hexa-1,3,5-triyne

C184H178F2N6 — CID 159991309

IUPAC3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3,4-dimethylphenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3-fluorophenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine;hexa-1,3,5-triyne
SMILESC#CC#CC#C.CC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc3c4cc(C(C)(C)C)ccc4c(N(c4ccc(-c5ccccc5)cc4)c4ccc(C(C)(C)C)cc4)cc3c3ccccc23)cc1.CC(C)(C)c1ccc(N(c2cccc(F)c2)c2cc3c4cc(C(C)(C)C)ccc4c(N(c4ccc(C(C)(C)C)cc4)c4cccc(F)c4)cc3c3ccccc23)cc1.Cc1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4cc(C(C)(C)C)ccc4c(N(c4ccc(C(C)(C)C)cc4)c4ccc(C)c(C)c4)cc3c3ccccc23)cc1C
InChIInChI=1S/C66H62N2.C58H62N2.C54H52F2N2.C6H2/c1-64(2,3)49-28-37-54(38-29-49)67(52-33-24-47(25-34-52)45-18-12-10-13-19-45)62-44-61-59-42-51(66(7,8)9)32-41-58(59)63(43-60(61)56-22-16-17-23-57(56)62)68(55-39-30-50(31-40-55)65(4,5)6)53-35-26-48(27-36-53)46-20-14-11-15-21-46;1-37-18-25-46(32-39(37)3)59(44-27-20-41(21-28-44)56(5,6)7)54-36-53-51-34-43(58(11,12)13)24-31-50(51)55(35-52(53)48-16-14-15-17-49(48)54)60(47-26-19-38(2)40(4)33-47)45-29-22-42(23-30-45)57(8,9)10;1-52(2,3)35-20-25-40(26-21-35)57(42-16-12-14-38(55)31-42)50-34-49-47-30-37(54(7,8)9)24-29-46(47)51(33-48(49)44-18-10-11-19-45(44)50)58(43-17-13-15-39(56)32-43)41-27-22-36(23-28-41)53(4,5)6;1-3-5-6-4-2/h10-44H,1-9H3;14-36H,1-13H3;10-34H,1-9H3;1-2H
InChIKeyBNIPDYGDZYHTCW-UHFFFAOYSA-N
MW2511.49 g/mol
LogP53.04
Rot. Bonds20

About 3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3,4-dimethylphenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3-fluorophenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine;hexa-1,3,5-triyne

3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3,4-dimethylphenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3-fluorophenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine;hexa-1,3,5-triyne (PubChem CID 159991309) has the molecular formula C184H178F2N6 and a molecular weight of 2511.49 g/mol. Its IUPAC name is 3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3,4-dimethylphenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3-fluorophenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine;hexa-1,3,5-triyne.

Molecular Properties

Compound Name3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3,4-dimethylphenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3-fluorophenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine;hexa-1,3,5-triyne
PubChem CID159991309
Molecular FormulaC184H178F2N6
Molecular Weight2511.49 g/mol
Exact Mass2509.41
IUPAC Name3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3,4-dimethylphenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3-fluorophenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine;hexa-1,3,5-triyne
SMILESC#CC#CC#C.CC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc3c4cc(C(C)(C)C)ccc4c(N(c4ccc(-c5ccccc5)cc4)c4ccc(C(C)(C)C)cc4)cc3c3ccccc23)cc1.CC(C)(C)c1ccc(N(c2cccc(F)c2)c2cc3c4cc(C(C)(C)C)ccc4c(N(c4ccc(C(C)(C)C)cc4)c4cccc(F)c4)cc3c3ccccc23)cc1.Cc1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4cc(C(C)(C)C)ccc4c(N(c4ccc(C(C)(C)C)cc4)c4ccc(C)c(C)c4)cc3c3ccccc23)cc1C
InChIInChI=1S/C66H62N2.C58H62N2.C54H52F2N2.C6H2/c1-64(2,3)49-28-37-54(38-29-49)67(52-33-24-47(25-34-52)45-18-12-10-13-19-45)62-44-61-59-42-51(66(7,8)9)32-41-58(59)63(43-60(61)56-22-16-17-23-57(56)62)68(55-39-30-50(31-40-55)65(4,5)6)53-35-26-48(27-36-53)46-20-14-11-15-21-46;1-37-18-25-46(32-39(37)3)59(44-27-20-41(21-28-44)56(5,6)7)54-36-53-51-34-43(58(11,12)13)24-31-50(51)55(35-52(53)48-16-14-15-17-49(48)54)60(47-26-19-38(2)40(4)33-47)45-29-22-42(23-30-45)57(8,9)10;1-52(2,3)35-20-25-40(26-21-35)57(42-16-12-14-38(55)31-42)50-34-49-47-30-37(54(7,8)9)24-29-46(47)51(33-48(49)44-18-10-11-19-45(44)50)58(43-17-13-15-39(56)32-43)41-27-22-36(23-28-41)53(4,5)6;1-3-5-6-4-2/h10-44H,1-9H3;14-36H,1-13H3;10-34H,1-9H3;1-2H
InChIKeyBNIPDYGDZYHTCW-UHFFFAOYSA-N
XLogP53.04
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms192
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002511.49
LogP ≤ 553.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3,4-dimethylphenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3-fluorophenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine;hexa-1,3,5-triyne with MolForge

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Related Compounds

3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(2-methylphenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(4-naphthalen-1-ylphenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(3-fluorophenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine
CID 160585919
6-tert-butyl-1-N,1-N,4-N,4-N-tetrakis(4-phenylphenyl)naphthalene-1,4-diamine
CID 59133377
7-tert-butyl-3-N,9-N-bis(3-methylphenyl)-3-N,9-N-bis(4-propan-2-ylphenyl)phenanthrene-3,9-diamine;3-N,9-N-dinaphthalen-2-yl-3-N,9-N-diphenylphenanthrene-3,9-diamine;3-N,9-N-diphenyl-3-N,9-N-bis(4-phenylphenyl)phenanthrene-3,9-diamine;3-N,3-N,9-N,9-N-tetrakis(3,4-dimethylphenyl)phenanthrene-3,9-diamine
CID 160570931
6-N,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine
CID 137470587
N-[4-[3-tert-butyl-12-[4-(N-(4-phenylphenyl)anilino)phenyl]chrysen-6-yl]phenyl]-N,4-diphenylaniline
CID 59413670
12-N-(4-tert-butylphenyl)-6-N-(4-ethylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine
CID 90869700
5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-bis(4-phenylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine
CID 89010517
6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[2-methyl-4-(4-phenylphenyl)phenyl]chrysene-6,12-diamine;6-N,12-N-bis(4-phenylphenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine
CID 160624932
4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
CID 158981468
N-(3-phenylphenyl)-N-(4-phenylphenyl)chrysen-6-amine
CID 170135249
6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3,4-dimethylphenyl)-3,9-di(propan-2-yl)chrysene-6,12-diamine
CID 59793019
N-phenyl-4-[(E)-2-phenylethenyl]-N-[4-[4-(N-[4-[(E)-2-phenylethenyl]phenyl]anilino)phenyl]phenyl]aniline;6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-6,12-diamine;4-N,4-N,7-N,7-N-tetraphenylbenzo[a]anthracene-4,7-diamine
CID 157486126

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3,4-dimethylphenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3-fluorophenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine;hexa-1,3,5-triyne?
The IUPAC name of 3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3,4-dimethylphenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3-fluorophenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine;hexa-1,3,5-triyne (CID 159991309) is 3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3,4-dimethylphenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3-fluorophenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine;hexa-1,3,5-triyne.
What is the SMILES notation for 3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3,4-dimethylphenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3-fluorophenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine;hexa-1,3,5-triyne?
The canonical SMILES for 3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3,4-dimethylphenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3-fluorophenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine;hexa-1,3,5-triyne is C#CC#CC#C.CC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc3c4cc(C(C)(C)C)ccc4c(N(c4ccc(-c5ccccc5)cc4)c4ccc(C(C)(C)C)cc4)cc3c3ccccc23)cc1.CC(C)(C)c1ccc(N(c2cccc(F)c2)c2cc3c4cc(C(C)(C)C)ccc4c(N(c4ccc(C(C)(C)C)cc4)c4cccc(F)c4)cc3c3ccccc23)cc1.Cc1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4cc(C(C)(C)C)ccc4c(N(c4ccc(C(C)(C)C)cc4)c4ccc(C)c(C)c4)cc3c3ccccc23)cc1C.
What is the InChIKey of 3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3,4-dimethylphenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3-fluorophenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine;hexa-1,3,5-triyne?
The InChIKey is BNIPDYGDZYHTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H62N2.C58H62N2.C54H52F2N2.C6H2/c1-64(2,3)49-28-37-54(38-29-49)67(52-33-24-47(25-34-52)45-18-12-10-13-19-45)62-44-61-59-42-51(66(7,8)9)32-41-58(59)63(43-60(61)56-22-16-17-23-57(56)62)68(55-39-30-50(31-40-55)65(4,5)6)53-35-26-48(27-36-53)46-20-14-11-15-21-46;1-37-18-25-46(32-39(37)3)59(44-27-20-41(21-28-44)56(5,6)7)54-36-53-51-34-43(58(11,12)13)24-31-50(51)55(35-52(53)48-16-14-15-17-49(48)54)60(47-26-19-38(2)40(4)33-47)45-29-22-42(23-30-45)57(8,9)10;1-52(2,3)35-20-25-40(26-21-35)57(42-16-12-14-38(55)31-42)50-34-49-47-30-37(54(7,8)9)24-29-46(47)51(33-48(49)44-18-10-11-19-45(44)50)58(43-17-13-15-39(56)32-43)41-27-22-36(23-28-41)53(4,5)6;1-3-5-6-4-2/h10-44H,1-9H3;14-36H,1-13H3;10-34H,1-9H3;1-2H.
What are the key properties of 3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3,4-dimethylphenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3-fluorophenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine;hexa-1,3,5-triyne?
3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3,4-dimethylphenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3-fluorophenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine;hexa-1,3,5-triyne has a molecular weight of 2511.49 g/mol, XLogP of 53.04, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3,4-dimethylphenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3-fluorophenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine;hexa-1,3,5-triyne is sourced from PubChem (CID 159991309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).