4-[4-(9,9-dimethylfluoren-2-yl)-N-(8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)anilino]benzonitrile

C52H41N3 — CID 70886008

About 4-[4-(9,9-dimethylfluoren-2-yl)-N-(8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)anilino]benzonitrile

4-[4-(9,9-dimethylfluoren-2-yl)-N-(8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)anilino]benzonitrile (PubChem CID 70886008) has the molecular formula C52H41N3 and a molecular weight of 707.92 g/mol. Its IUPAC name is 4-[4-(9,9-dimethylfluoren-2-yl)-N-(8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)anilino]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-(9,9-dimethylfluoren-2-yl)-N-(8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)anilino]benzonitrile
• PubChem CID: 70886008
• Molecular Formula: C52H41N3
• Molecular Weight: 707.92 g/mol
• Exact Mass: 707.33
• IUPAC Name: 4-[4-(9,9-dimethylfluoren-2-yl)-N-(8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)anilino]benzonitrile
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3ccc(N(c4ccc(C#N)cc4)c4cc5c6c(c4)c4cccc7c4n6-c4c(cccc4C5(C)C)C7(C)C)cc3)cc21
• InChI: InChI=1S/C52H41N3/c1-50(2)41-13-8-7-11-37(41)38-26-21-33(27-45(38)50)32-19-24-35(25-20-32)54(34-22-17-31(30-53)18-23-34)36-28-40-39-12-9-14-42-47(39)55-48(40)46(29-36)52(5,6)44-16-10-15-43(49(44)55)51(42,3)4/h7-29H,1-6H3
• InChIKey: XEBLTJHPVPPCKW-UHFFFAOYSA-N
• XLogP: 13.38
• TPSA: 31.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.92
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[4-(9,9-dimethylfluoren-2-yl)-N-(8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)anilino]benzonitrile?

The IUPAC name of 4-[4-(9,9-dimethylfluoren-2-yl)-N-(8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)anilino]benzonitrile (CID 70886008) is 4-[4-(9,9-dimethylfluoren-2-yl)-N-(8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)anilino]benzonitrile.

What is the SMILES notation for 4-[4-(9,9-dimethylfluoren-2-yl)-N-(8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)anilino]benzonitrile?

The canonical SMILES for 4-[4-(9,9-dimethylfluoren-2-yl)-N-(8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)anilino]benzonitrile is CC1(C)c2ccccc2-c2ccc(-c3ccc(N(c4ccc(C#N)cc4)c4cc5c6c(c4)c4cccc7c4n6-c4c(cccc4C5(C)C)C7(C)C)cc3)cc21.

What is the InChIKey of 4-[4-(9,9-dimethylfluoren-2-yl)-N-(8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)anilino]benzonitrile?

The InChIKey is XEBLTJHPVPPCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H41N3/c1-50(2)41-13-8-7-11-37(41)38-26-21-33(27-45(38)50)32-19-24-35(25-20-32)54(34-22-17-31(30-53)18-23-34)36-28-40-39-12-9-14-42-47(39)55-48(40)46(29-36)52(5,6)44-16-10-15-43(49(44)55)51(42,3)4/h7-29H,1-6H3.

What are the key properties of 4-[4-(9,9-dimethylfluoren-2-yl)-N-(8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)anilino]benzonitrile?

4-[4-(9,9-dimethylfluoren-2-yl)-N-(8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)anilino]benzonitrile has a molecular weight of 707.92 g/mol, XLogP of 13.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(9,9-dimethylfluoren-2-yl)-N-(8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)anilino]benzonitrile is sourced from PubChem (CID 70886008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).