5,5,8,8-tetramethyl-3,4-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-6,7-dihydronaphthalene-1,2-dicarbonitrile

C64H46N6 — CID 122609963

About 5,5,8,8-tetramethyl-3,4-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-6,7-dihydronaphthalene-1,2-dicarbonitrile

5,5,8,8-tetramethyl-3,4-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-6,7-dihydronaphthalene-1,2-dicarbonitrile (PubChem CID 122609963) has the molecular formula C64H46N6 and a molecular weight of 899.11 g/mol. Its IUPAC name is 5,5,8,8-tetramethyl-3,4-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-6,7-dihydronaphthalene-1,2-dicarbonitrile.

Molecular Properties

• Compound Name: 5,5,8,8-tetramethyl-3,4-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-6,7-dihydronaphthalene-1,2-dicarbonitrile
• PubChem CID: 122609963
• Molecular Formula: C64H46N6
• Molecular Weight: 899.11 g/mol
• Exact Mass: 898.38
• IUPAC Name: 5,5,8,8-tetramethyl-3,4-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-6,7-dihydronaphthalene-1,2-dicarbonitrile
• SMILES: CC1(C)CCC(C)(C)c2c(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)c(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)c(C#N)c(C#N)c21
• InChI: InChI=1S/C64H46N6/c1-63(2)35-36-64(3,4)56-55(63)49(37-65)50(38-66)61(69-53-29-17-13-25-43(53)47-33-31-45-41-23-11-15-27-51(41)67(57(45)59(47)69)39-19-7-5-8-20-39)62(56)70-54-30-18-14-26-44(54)48-34-32-46-42-24-12-16-28-52(42)68(58(46)60(48)70)40-21-9-6-10-22-40/h5-34H,35-36H2,1-4H3
• InChIKey: FBRALVGDFFFGAR-UHFFFAOYSA-N
• XLogP: 16.17
• TPSA: 67.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.11
LogP ≤ 5	16.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5,5,8,8-tetramethyl-3,4-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-6,7-dihydronaphthalene-1,2-dicarbonitrile?

The IUPAC name of 5,5,8,8-tetramethyl-3,4-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-6,7-dihydronaphthalene-1,2-dicarbonitrile (CID 122609963) is 5,5,8,8-tetramethyl-3,4-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-6,7-dihydronaphthalene-1,2-dicarbonitrile.

What is the SMILES notation for 5,5,8,8-tetramethyl-3,4-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-6,7-dihydronaphthalene-1,2-dicarbonitrile?

The canonical SMILES for 5,5,8,8-tetramethyl-3,4-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-6,7-dihydronaphthalene-1,2-dicarbonitrile is CC1(C)CCC(C)(C)c2c(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)c(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)c(C#N)c(C#N)c21.

What is the InChIKey of 5,5,8,8-tetramethyl-3,4-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-6,7-dihydronaphthalene-1,2-dicarbonitrile?

The InChIKey is FBRALVGDFFFGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H46N6/c1-63(2)35-36-64(3,4)56-55(63)49(37-65)50(38-66)61(69-53-29-17-13-25-43(53)47-33-31-45-41-23-11-15-27-51(41)67(57(45)59(47)69)39-19-7-5-8-20-39)62(56)70-54-30-18-14-26-44(54)48-34-32-46-42-24-12-16-28-52(42)68(58(46)60(48)70)40-21-9-6-10-22-40/h5-34H,35-36H2,1-4H3.

What are the key properties of 5,5,8,8-tetramethyl-3,4-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-6,7-dihydronaphthalene-1,2-dicarbonitrile?

5,5,8,8-tetramethyl-3,4-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-6,7-dihydronaphthalene-1,2-dicarbonitrile has a molecular weight of 899.11 g/mol, XLogP of 16.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,8,8-tetramethyl-3,4-bis(11-phenylindolo[2,3-a]carbazol-12-yl)-6,7-dihydronaphthalene-1,2-dicarbonitrile is sourced from PubChem (CID 122609963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).