9-[3,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6,7-tris(3-isocyanocarbazol-9-yl)-2-oxochromen-8-yl]carbazole-3-carbonitrile

C91H48N14O2 — CID 153461198

About 9-[3,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6,7-tris(3-isocyanocarbazol-9-yl)-2-oxochromen-8-yl]carbazole-3-carbonitrile

9-[3,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6,7-tris(3-isocyanocarbazol-9-yl)-2-oxochromen-8-yl]carbazole-3-carbonitrile (PubChem CID 153461198) has the molecular formula C91H48N14O2 and a molecular weight of 1369.48 g/mol. Its IUPAC name is 9-[3,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6,7-tris(3-isocyanocarbazol-9-yl)-2-oxochromen-8-yl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[3,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6,7-tris(3-isocyanocarbazol-9-yl)-2-oxochromen-8-yl]carbazole-3-carbonitrile
• PubChem CID: 153461198
• Molecular Formula: C91H48N14O2
• Molecular Weight: 1369.48 g/mol
• Exact Mass: 1368.41
• IUPAC Name: 9-[3,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6,7-tris(3-isocyanocarbazol-9-yl)-2-oxochromen-8-yl]carbazole-3-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1c(-n2c3ccccc3c3cc([N+]#[C-])ccc32)c(-n2c3ccccc3c3cc([N+]#[C-])ccc32)c2c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c(=O)oc2c1-n1c2ccccc2c2cc(C#N)ccc21
• InChI: InChI=1S/C91H48N14O2/c1-93-58-41-45-74-66(49-58)62-33-17-20-36-69(62)102(74)80-78-77(89-98-85(54-24-8-4-9-25-54)96-86(99-89)55-26-10-5-11-27-55)79(90-100-87(56-28-12-6-13-29-56)97-88(101-90)57-30-14-7-15-31-57)91(106)107-84(78)83(105-72-39-23-16-32-61(72)65-48-53(52-92)40-44-73(65)105)82(104-71-38-22-19-35-64(71)68-51-60(95-3)43-47-76(68)104)81(80)103-70-37-21-18-34-63(70)67-50-59(94-2)42-46-75(67)103/h4-51H
• InChIKey: RXGWAKWHXLHUOY-UHFFFAOYSA-N
• XLogP: 22.08
• TPSA: 164.14 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1369.48
LogP ≤ 5	22.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[3,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6,7-tris(3-isocyanocarbazol-9-yl)-2-oxochromen-8-yl]carbazole-3-carbonitrile?

The IUPAC name of 9-[3,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6,7-tris(3-isocyanocarbazol-9-yl)-2-oxochromen-8-yl]carbazole-3-carbonitrile (CID 153461198) is 9-[3,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6,7-tris(3-isocyanocarbazol-9-yl)-2-oxochromen-8-yl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-[3,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6,7-tris(3-isocyanocarbazol-9-yl)-2-oxochromen-8-yl]carbazole-3-carbonitrile?

The canonical SMILES for 9-[3,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6,7-tris(3-isocyanocarbazol-9-yl)-2-oxochromen-8-yl]carbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1c(-n2c3ccccc3c3cc([N+]#[C-])ccc32)c(-n2c3ccccc3c3cc([N+]#[C-])ccc32)c2c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c(=O)oc2c1-n1c2ccccc2c2cc(C#N)ccc21.

What is the InChIKey of 9-[3,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6,7-tris(3-isocyanocarbazol-9-yl)-2-oxochromen-8-yl]carbazole-3-carbonitrile?

The InChIKey is RXGWAKWHXLHUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H48N14O2/c1-93-58-41-45-74-66(49-58)62-33-17-20-36-69(62)102(74)80-78-77(89-98-85(54-24-8-4-9-25-54)96-86(99-89)55-26-10-5-11-27-55)79(90-100-87(56-28-12-6-13-29-56)97-88(101-90)57-30-14-7-15-31-57)91(106)107-84(78)83(105-72-39-23-16-32-61(72)65-48-53(52-92)40-44-73(65)105)82(104-71-38-22-19-35-64(71)68-51-60(95-3)43-47-76(68)104)81(80)103-70-37-21-18-34-63(70)67-50-59(94-2)42-46-75(67)103/h4-51H.

What are the key properties of 9-[3,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6,7-tris(3-isocyanocarbazol-9-yl)-2-oxochromen-8-yl]carbazole-3-carbonitrile?

9-[3,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6,7-tris(3-isocyanocarbazol-9-yl)-2-oxochromen-8-yl]carbazole-3-carbonitrile has a molecular weight of 1369.48 g/mol, XLogP of 22.08, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6,7-tris(3-isocyanocarbazol-9-yl)-2-oxochromen-8-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 153461198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).