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

C86H82N4 — CID 170937334

About 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

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 (PubChem CID 170937334) has the molecular formula C86H82N4 and a molecular weight of 1171.63 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 170937334
• Molecular Formula: C86H82N4
• Molecular Weight: 1171.63 g/mol
• Exact Mass: 1170.65
• IUPAC Name: 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
• SMILES: CC(C)c1cc(N(c2ccc3c4ccccc4n(-c4ccccc4C(C)(C)C)c3c2)c2cccc3c2CCCC3)c2ccc3c(C(C)C)cc(N(c4ccc5c6ccccc6n(-c6ccccc6C(C)(C)C)c5c4)c4cccc5c4CCCC5)c4ccc1c2c34
• InChI: InChI=1S/C86H82N4/c1-53(2)69-51-81(87(73-39-23-27-55-25-11-13-29-59(55)73)57-41-43-63-61-31-15-19-35-75(61)89(79(63)49-57)77-37-21-17-33-71(77)85(5,6)7)67-48-46-66-70(54(3)4)52-82(68-47-45-65(69)83(67)84(66)68)88(74-40-24-28-56-26-12-14-30-60(56)74)58-42-44-64-62-32-16-20-36-76(62)90(80(64)50-58)78-38-22-18-34-72(78)86(8,9)10/h15-24,27-28,31-54H,11-14,25-26,29-30H2,1-10H3
• InChIKey: GDOXFHHIVFPZFW-UHFFFAOYSA-N
• XLogP: 24.32
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1171.63
LogP ≤ 5	24.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)c1cc(N(c2ccc3c4ccccc4n(-c4ccccc4C(C)(C)C)c3c2)c2cccc3c2CCCC3)c2ccc3c(C(C)C)cc(N(c4ccc5c6ccccc6n(-c6ccccc6C(C)(C)C)c5c4)c4cccc5c4CCCC5)c4ccc1c2c34.

What is the InChIKey of 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?

The InChIKey is GDOXFHHIVFPZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H82N4/c1-53(2)69-51-81(87(73-39-23-27-55-25-11-13-29-59(55)73)57-41-43-63-61-31-15-19-35-75(61)89(79(63)49-57)77-37-21-17-33-71(77)85(5,6)7)67-48-46-66-70(54(3)4)52-82(68-47-45-65(69)83(67)84(66)68)88(74-40-24-28-56-26-12-14-30-60(56)74)58-42-44-64-62-32-16-20-36-76(62)90(80(64)50-58)78-38-22-18-34-72(78)86(8,9)10/h15-24,27-28,31-54H,11-14,25-26,29-30H2,1-10H3.

What are the key properties of 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?

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 has a molecular weight of 1171.63 g/mol, XLogP of 24.32, 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-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 is sourced from PubChem (CID 170937334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).