4-[3-tert-butyl-6-[1-[9-[9-[2-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-4-pyridin-4-ylphenyl]carbazol-2-yl]carbazol-3-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile

C112H88N10 — CID 134292580

About 4-[3-tert-butyl-6-[1-[9-[9-[2-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-4-pyridin-4-ylphenyl]carbazol-2-yl]carbazol-3-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile

4-[3-tert-butyl-6-[1-[9-[9-[2-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-4-pyridin-4-ylphenyl]carbazol-2-yl]carbazol-3-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile (PubChem CID 134292580) has the molecular formula C112H88N10 and a molecular weight of 1574.01 g/mol. Its IUPAC name is 4-[3-tert-butyl-6-[1-[9-[9-[2-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-4-pyridin-4-ylphenyl]carbazol-2-yl]carbazol-3-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile.

Molecular Properties

• Compound Name: 4-[3-tert-butyl-6-[1-[9-[9-[2-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-4-pyridin-4-ylphenyl]carbazol-2-yl]carbazol-3-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile
• PubChem CID: 134292580
• Molecular Formula: C112H88N10
• Molecular Weight: 1574.01 g/mol
• Exact Mass: 1572.72
• IUPAC Name: 4-[3-tert-butyl-6-[1-[9-[9-[2-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-4-pyridin-4-ylphenyl]carbazol-2-yl]carbazol-3-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(C#N)c(-c2ccncc2)cc1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)Cc3ccc4c(c3)c3ccccc3n4-c3ccc4c5ccccc5n(-c5cc(C#N)c(-c6ccncc6)cc5-n5c6ccccc6c6ccc(-n7c8ccccc8c8ccccc87)cc65)c4c3)ccc21
• InChI: InChI=1S/C112H88N10/c1-109(2,3)73-33-42-99-89(57-73)90-58-74(110(4,5)6)34-43-100(90)119(99)105-55-71(66-113)86(69-46-50-115-51-47-69)63-107(105)120-101-44-35-75(111(7,8)9)59-91(101)92-60-76(36-45-102(92)120)112(10,11)65-68-32-41-98-88(54-68)83-26-16-19-29-95(83)118(98)78-38-40-84-81-24-14-20-30-96(81)121(103(84)62-78)106-56-72(67-114)87(70-48-52-116-53-49-70)64-108(106)122-97-31-21-15-25-82(97)85-39-37-77(61-104(85)122)117-93-27-17-12-22-79(93)80-23-13-18-28-94(80)117/h12-64H,65H2,1-11H3
• InChIKey: RFWZFTKFJJZPLG-UHFFFAOYSA-N
• XLogP: 28.55
• TPSA: 102.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1574.01
LogP ≤ 5	28.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-6-[1-[9-[9-[2-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-4-pyridin-4-ylphenyl]carbazol-2-yl]carbazol-3-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile?

The IUPAC name of 4-[3-tert-butyl-6-[1-[9-[9-[2-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-4-pyridin-4-ylphenyl]carbazol-2-yl]carbazol-3-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile (CID 134292580) is 4-[3-tert-butyl-6-[1-[9-[9-[2-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-4-pyridin-4-ylphenyl]carbazol-2-yl]carbazol-3-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile.

What is the SMILES notation for 4-[3-tert-butyl-6-[1-[9-[9-[2-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-4-pyridin-4-ylphenyl]carbazol-2-yl]carbazol-3-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile?

The canonical SMILES for 4-[3-tert-butyl-6-[1-[9-[9-[2-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-4-pyridin-4-ylphenyl]carbazol-2-yl]carbazol-3-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(C#N)c(-c2ccncc2)cc1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)Cc3ccc4c(c3)c3ccccc3n4-c3ccc4c5ccccc5n(-c5cc(C#N)c(-c6ccncc6)cc5-n5c6ccccc6c6ccc(-n7c8ccccc8c8ccccc87)cc65)c4c3)ccc21.

What is the InChIKey of 4-[3-tert-butyl-6-[1-[9-[9-[2-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-4-pyridin-4-ylphenyl]carbazol-2-yl]carbazol-3-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile?

The InChIKey is RFWZFTKFJJZPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H88N10/c1-109(2,3)73-33-42-99-89(57-73)90-58-74(110(4,5)6)34-43-100(90)119(99)105-55-71(66-113)86(69-46-50-115-51-47-69)63-107(105)120-101-44-35-75(111(7,8)9)59-91(101)92-60-76(36-45-102(92)120)112(10,11)65-68-32-41-98-88(54-68)83-26-16-19-29-95(83)118(98)78-38-40-84-81-24-14-20-30-96(81)121(103(84)62-78)106-56-72(67-114)87(70-48-52-116-53-49-70)64-108(106)122-97-31-21-15-25-82(97)85-39-37-77(61-104(85)122)117-93-27-17-12-22-79(93)80-23-13-18-28-94(80)117/h12-64H,65H2,1-11H3.

What are the key properties of 4-[3-tert-butyl-6-[1-[9-[9-[2-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-4-pyridin-4-ylphenyl]carbazol-2-yl]carbazol-3-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile?

4-[3-tert-butyl-6-[1-[9-[9-[2-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-4-pyridin-4-ylphenyl]carbazol-2-yl]carbazol-3-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile has a molecular weight of 1574.01 g/mol, XLogP of 28.55, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-tert-butyl-6-[1-[9-[9-[2-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-4-pyridin-4-ylphenyl]carbazol-2-yl]carbazol-3-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile is sourced from PubChem (CID 134292580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).