9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine

C74H45N9 — CID 140779651

About 9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine

9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine (PubChem CID 140779651) has the molecular formula C74H45N9 and a molecular weight of 1060.24 g/mol. Its IUPAC name is 9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine.

Molecular Properties

• Compound Name: 9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
• PubChem CID: 140779651
• Molecular Formula: C74H45N9
• Molecular Weight: 1060.24 g/mol
• Exact Mass: 1059.38
• IUPAC Name: 9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
• SMILES: [C-]#[N+]c1ccccc1-c1cc(-c2ccc(-c3ccc(-c4cc([N+]#[C-])c(-n5c6ccc(N(c7ccccc7)c7ccccc7)cc6c6cc(N(c7ccccc7)c7ccccc7)ccc65)c([N+]#[C-])c4)cc3)cc2)nc(-c2ccccc2[N+]#[C-])n1
• InChI: InChI=1S/C74H45N9/c1-75-65-31-19-17-29-61(65)68-49-67(79-74(80-68)62-30-18-20-32-66(62)76-2)53-39-37-51(38-40-53)50-33-35-52(36-34-50)54-45-69(77-3)73(70(46-54)78-4)83-71-43-41-59(81(55-21-9-5-10-22-55)56-23-11-6-12-24-56)47-63(71)64-48-60(42-44-72(64)83)82(57-25-13-7-14-26-57)58-27-15-8-16-28-58/h5-49H
• InChIKey: YQFVNSLCGBSEIX-UHFFFAOYSA-N
• XLogP: 21.05
• TPSA: 54.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1060.24
LogP ≤ 5	21.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?

The IUPAC name of 9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine (CID 140779651) is 9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine.

What is the SMILES notation for 9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?

The canonical SMILES for 9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine is [C-]#[N+]c1ccccc1-c1cc(-c2ccc(-c3ccc(-c4cc([N+]#[C-])c(-n5c6ccc(N(c7ccccc7)c7ccccc7)cc6c6cc(N(c7ccccc7)c7ccccc7)ccc65)c([N+]#[C-])c4)cc3)cc2)nc(-c2ccccc2[N+]#[C-])n1.

What is the InChIKey of 9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?

The InChIKey is YQFVNSLCGBSEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H45N9/c1-75-65-31-19-17-29-61(65)68-49-67(79-74(80-68)62-30-18-20-32-66(62)76-2)53-39-37-51(38-40-53)50-33-35-52(36-34-50)54-45-69(77-3)73(70(46-54)78-4)83-71-43-41-59(81(55-21-9-5-10-22-55)56-23-11-6-12-24-56)47-63(71)64-48-60(42-44-72(64)83)82(57-25-13-7-14-26-57)58-27-15-8-16-28-58/h5-49H.

What are the key properties of 9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?

9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine has a molecular weight of 1060.24 g/mol, XLogP of 21.05, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine is sourced from PubChem (CID 140779651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).