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

C60H66N2 — CID 59793019

IUPAC6-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
SMILESCc1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4cc(C(C)C)ccc4c(N(c4ccc(C(C)(C)C)cc4)c4ccc(C)c(C)c4)cc3c3cc(C(C)C)ccc23)cc1C
InChIInChI=1S/C60H66N2/c1-37(2)43-17-29-51-53(33-43)55-35-58(62(50-24-16-40(6)42(8)32-50)48-27-21-46(22-28-48)60(12,13)14)52-30-18-44(38(3)4)34-54(52)56(55)36-57(51)61(49-23-15-39(5)41(7)31-49)47-25-19-45(20-26-47)59(9,10)11/h15-38H,1-14H3
InChIKeyDBMLWWRAXNIIIM-UHFFFAOYSA-N
MW815.20 g/mol
LogP18.16
Rot. Bonds8

About 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

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 (PubChem CID 59793019) has the molecular formula C60H66N2 and a molecular weight of 815.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID59793019
Molecular FormulaC60H66N2
Molecular Weight815.20 g/mol
Exact Mass814.52
IUPAC Name6-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
SMILESCc1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4cc(C(C)C)ccc4c(N(c4ccc(C(C)(C)C)cc4)c4ccc(C)c(C)c4)cc3c3cc(C(C)C)ccc23)cc1C
InChIInChI=1S/C60H66N2/c1-37(2)43-17-29-51-53(33-43)55-35-58(62(50-24-16-40(6)42(8)32-50)48-27-21-46(22-28-48)60(12,13)14)52-30-18-44(38(3)4)34-54(52)56(55)36-57(51)61(49-23-15-39(5)41(7)31-49)47-25-19-45(20-26-47)59(9,10)11/h15-38H,1-14H3
InChIKeyDBMLWWRAXNIIIM-UHFFFAOYSA-N
XLogP18.16
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.20
LogP ≤ 518.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

12-N,12-N-bis(3,4-dimethylphenyl)-2,3-dimethyl-6-N,6-N-bis(3,4,5-trimethylphenyl)chrysene-6,12-diamine;6-N,12-N-bis(3,4-dimethylphenyl)-2-methyl-6-N,12-N-bis(3,4,5-trimethylphenyl)chrysene-6,12-diamine;6-N,12-N-bis(3,4-dimethylphenyl)-2-propan-2-yl-6-N,12-N-bis(3,4,5-trimethylphenyl)chrysene-6,12-diamine;6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)-2,3,8,9-tetramethylchrysene-6,12-diamine
CID 159982516
2-tert-butyl-6-N,12-N-diphenyl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;2-tert-butyl-6-N,12-N-diphenyl-6-N,12-N-bis(5,6,7,8-tetrahydronaphthalen-2-yl)chrysene-6,12-diamine;2-methyl-6-N,12-N-bis(3-methylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)-2,8-di(propan-2-yl)chrysene-6,12-diamine
CID 158150656
N,N-bis(4-tert-butylphenyl)-3,4-dimethylaniline
CID 22630576
6-N,12-N-bis(3,5-ditert-butylphenyl)-6-N,12-N-bis(3,4,5-trimethylphenyl)chrysene-6,12-diamine;6-N,12-N-bis(3,4-dimethylphenyl)-6-N,12-N-bis[3,5-di(propan-2-yl)phenyl]chrysene-6,12-diamine;6-N,12-N-bis(3,5-dimethylphenyl)-6-N,12-N-bis[3,5-di(propan-2-yl)phenyl]chrysene-6,12-diamine;2,3-dimethyl-6-N,12-N-dinaphthalen-2-yl-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,6-N,12-N,12-N-tetrakis(3,5-ditert-butylphenyl)chrysene-6,12-diamine;6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)-2,8-di(propan-2-yl)chrysene-6,12-diamine
CID 162086038
N-(4-tert-butylphenyl)-12-[(4-tert-butylphenyl)-(3,4-dimethylphenyl)methyl]-N-(3,4-dimethylphenyl)-3-isocyanochrysen-6-amine
CID 161166677
4-N-(4-tert-butylphenyl)-1-N,1-N,4-N-tris(4-propan-2-ylphenyl)benzene-1,4-diamine
CID 172537053
1-N,1-N,6-N,6-N-tetrakis(3,4-dimethylphenyl)pyrene-1,6-diamine;1-N,6-N,3,8-tetraphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
CID 158240159
9-N,22-N-bis(4-tert-butylphenyl)-9-N,22-N-bis(3,4-dimethylphenyl)-26-propan-2-yl-6-oxa-1-azaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7(12),8,10,14,16,19(30),20,22,24(29),25,27-tetradecaene-9,22-diamine
CID 164840275
6-N-(3-tert-butylphenyl)-12-N-(3,5-dimethylphenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine
CID 58599792
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
2-N,2-N,11-N-tris(4-tert-butylphenyl)-11-N-(4-propan-2-ylphenyl)benzo[c]phenanthrene-2,11-diamine
CID 91347233
1-N,6-N-bis(4-tert-butylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
CID 59133312

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4cc(C(C)C)ccc4c(N(c4ccc(C(C)(C)C)cc4)c4ccc(C)c(C)c4)cc3c3cc(C(C)C)ccc23)cc1C.
What is the InChIKey of 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?
The InChIKey is DBMLWWRAXNIIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H66N2/c1-37(2)43-17-29-51-53(33-43)55-35-58(62(50-24-16-40(6)42(8)32-50)48-27-21-46(22-28-48)60(12,13)14)52-30-18-44(38(3)4)34-54(52)56(55)36-57(51)61(49-23-15-39(5)41(7)31-49)47-25-19-45(20-26-47)59(9,10)11/h15-38H,1-14H3.
What are the key properties of 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?
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 has a molecular weight of 815.20 g/mol, XLogP of 18.16, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59793019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).