1-N,6-N-bis[9-(2-methylphenyl)carbazol-2-yl]-3,8-di(propan-2-yl)-6-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine

C80H70N4 — CID 170937212

IUPAC1-N,6-N-bis[9-(2-methylphenyl)carbazol-2-yl]-3,8-di(propan-2-yl)-6-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
SMILESCc1ccccc1-n1c2ccccc2c2ccc(N(c3cccc4c3CCCC4)c3cc(C(C)C)c4ccc5c(N(c6ccc7c8ccccc8n(-c8ccccc8C)c7c6)C6CCCc7ccccc76)cc(C(C)C)c6ccc3c4c65)cc21
InChIInChI=1S/C80H70N4/c1-49(2)67-47-77(81(71-35-19-25-53-23-9-11-27-57(53)71)55-37-39-61-59-29-13-17-33-73(59)83(75(61)45-55)69-31-15-7-21-51(69)5)65-44-42-64-68(50(3)4)48-78(66-43-41-63(67)79(65)80(64)66)82(72-36-20-26-54-24-10-12-28-58(54)72)56-38-40-62-60-30-14-18-34-74(60)84(76(62)46-56)70-32-16-8-22-52(70)6/h7-9,11,13-18,20-23,26-27,29-34,36-50,71H,10,12,19,24-25,28,35H2,1-6H3
InChIKeyRYYOGBQLXBBLGF-UHFFFAOYSA-N
MW1087.47 g/mol
LogP22.21
Rot. Bonds10

About 1-N,6-N-bis[9-(2-methylphenyl)carbazol-2-yl]-3,8-di(propan-2-yl)-6-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine

1-N,6-N-bis[9-(2-methylphenyl)carbazol-2-yl]-3,8-di(propan-2-yl)-6-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine (PubChem CID 170937212) has the molecular formula C80H70N4 and a molecular weight of 1087.47 g/mol. Its IUPAC name is 1-N,6-N-bis[9-(2-methylphenyl)carbazol-2-yl]-3,8-di(propan-2-yl)-6-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis[9-(2-methylphenyl)carbazol-2-yl]-3,8-di(propan-2-yl)-6-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
PubChem CID170937212
Molecular FormulaC80H70N4
Molecular Weight1087.47 g/mol
Exact Mass1086.56
IUPAC Name1-N,6-N-bis[9-(2-methylphenyl)carbazol-2-yl]-3,8-di(propan-2-yl)-6-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
SMILESCc1ccccc1-n1c2ccccc2c2ccc(N(c3cccc4c3CCCC4)c3cc(C(C)C)c4ccc5c(N(c6ccc7c8ccccc8n(-c8ccccc8C)c7c6)C6CCCc7ccccc76)cc(C(C)C)c6ccc3c4c65)cc21
InChIInChI=1S/C80H70N4/c1-49(2)67-47-77(81(71-35-19-25-53-23-9-11-27-57(53)71)55-37-39-61-59-29-13-17-33-73(59)83(75(61)45-55)69-31-15-7-21-51(69)5)65-44-42-64-68(50(3)4)48-78(66-43-41-63(67)79(65)80(64)66)82(72-36-20-26-54-24-10-12-28-58(54)72)56-38-40-62-60-30-14-18-34-74(60)84(76(62)46-56)70-32-16-8-22-52(70)6/h7-9,11,13-18,20-23,26-27,29-34,36-50,71H,10,12,19,24-25,28,35H2,1-6H3
InChIKeyRYYOGBQLXBBLGF-UHFFFAOYSA-N
XLogP22.21
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.47
LogP ≤ 522.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-N,6-N-bis[9-(2-methylphenyl)carbazol-2-yl]-3,8-di(propan-2-yl)-6-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine with MolForge

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Related Compounds

1-N,6-N-bis[9-(2-tert-butylphenyl)carbazol-2-yl]-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
CID 170937334
6-N-[9-(3-tert-butylphenyl)carbazol-2-yl]-1-N-[9-(3-tert-butylphenyl)carbazol-4-yl]-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
CID 170937359
1-N,6-N-bis(4-methyl-9-phenylcarbazol-2-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
CID 170937259
1-N,6-N-bis[9-(3-methylphenyl)carbazol-4-yl]-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
CID 170937297
3,8-di(propan-2-yl)-1-N,6-N-bis[9-(3-propan-2-ylphenyl)carbazol-1-yl]-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
CID 170937258
3,8-di(propan-2-yl)-1-N,6-N-bis[9-(4-propan-2-ylphenyl)carbazol-4-yl]-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
CID 170937294
1-N,6-N-bis[9-(3-methylphenyl)carbazol-2-yl]-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
CID 170937325
6-N-(1,3-dimethyl-9-phenylcarbazol-2-yl)-1-N-(2,4-dimethyl-9-phenylcarbazol-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
CID 170937250
1-N,6-N-bis[9-(4-ethylphenyl)carbazol-4-yl]-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
CID 170937256
1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-1-yl]-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
CID 170937222
6-N-[9-(3-tert-butylphenyl)carbazol-2-yl]-1-N-[9-(3-tert-butylphenyl)carbazol-4-yl]-3,8-dipropyl-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
CID 174199803
1-N,6-N-bis(3-methylphenyl)-1-N,6-N-dinaphthalen-1-yl-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 143848120

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis[9-(2-methylphenyl)carbazol-2-yl]-3,8-di(propan-2-yl)-6-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis[9-(2-methylphenyl)carbazol-2-yl]-3,8-di(propan-2-yl)-6-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine (CID 170937212) is 1-N,6-N-bis[9-(2-methylphenyl)carbazol-2-yl]-3,8-di(propan-2-yl)-6-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis[9-(2-methylphenyl)carbazol-2-yl]-3,8-di(propan-2-yl)-6-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis[9-(2-methylphenyl)carbazol-2-yl]-3,8-di(propan-2-yl)-6-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine is Cc1ccccc1-n1c2ccccc2c2ccc(N(c3cccc4c3CCCC4)c3cc(C(C)C)c4ccc5c(N(c6ccc7c8ccccc8n(-c8ccccc8C)c7c6)C6CCCc7ccccc76)cc(C(C)C)c6ccc3c4c65)cc21.
What is the InChIKey of 1-N,6-N-bis[9-(2-methylphenyl)carbazol-2-yl]-3,8-di(propan-2-yl)-6-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine?
The InChIKey is RYYOGBQLXBBLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H70N4/c1-49(2)67-47-77(81(71-35-19-25-53-23-9-11-27-57(53)71)55-37-39-61-59-29-13-17-33-73(59)83(75(61)45-55)69-31-15-7-21-51(69)5)65-44-42-64-68(50(3)4)48-78(66-43-41-63(67)79(65)80(64)66)82(72-36-20-26-54-24-10-12-28-58(54)72)56-38-40-62-60-30-14-18-34-74(60)84(76(62)46-56)70-32-16-8-22-52(70)6/h7-9,11,13-18,20-23,26-27,29-34,36-50,71H,10,12,19,24-25,28,35H2,1-6H3.
What are the key properties of 1-N,6-N-bis[9-(2-methylphenyl)carbazol-2-yl]-3,8-di(propan-2-yl)-6-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine?
1-N,6-N-bis[9-(2-methylphenyl)carbazol-2-yl]-3,8-di(propan-2-yl)-6-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine has a molecular weight of 1087.47 g/mol, XLogP of 22.21, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis[9-(2-methylphenyl)carbazol-2-yl]-3,8-di(propan-2-yl)-6-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine is sourced from PubChem (CID 170937212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).