5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-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-nonaene

C38H32N2 — CID 70886019

About 5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-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-nonaene

5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-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-nonaene (PubChem CID 70886019) has the molecular formula C38H32N2 and a molecular weight of 516.69 g/mol. Its IUPAC name is 5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-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-nonaene.

Molecular Properties

• Compound Name: 5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-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-nonaene
• PubChem CID: 70886019
• Molecular Formula: C38H32N2
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.26
• IUPAC Name: 5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-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-nonaene
• SMILES: CC1(C)c2cccc3c2-n2c4c1cccc4c1cc(N4c5ccccc5CCc5ccccc54)cc(c12)C3(C)C
• InChI: InChI=1S/C38H32N2/c1-37(2)28-14-9-13-26-27-21-25(39-32-17-7-5-11-23(32)19-20-24-12-6-8-18-33(24)39)22-31-35(27)40(34(26)28)36-29(37)15-10-16-30(36)38(31,3)4/h5-18,21-22H,19-20H2,1-4H3
• InChIKey: KQMCRJUIKJARQQ-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-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-nonaene?

The IUPAC name of 5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-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-nonaene (CID 70886019) is 5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-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-nonaene.

What is the SMILES notation for 5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-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-nonaene?

The canonical SMILES for 5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-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-nonaene is CC1(C)c2cccc3c2-n2c4c1cccc4c1cc(N4c5ccccc5CCc5ccccc54)cc(c12)C3(C)C.

What is the InChIKey of 5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-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-nonaene?

The InChIKey is KQMCRJUIKJARQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N2/c1-37(2)28-14-9-13-26-27-21-25(39-32-17-7-5-11-23(32)19-20-24-12-6-8-18-33(24)39)22-31-35(27)40(34(26)28)36-29(37)15-10-16-30(36)38(31,3)4/h5-18,21-22H,19-20H2,1-4H3.

What are the key properties of 5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-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-nonaene?

5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-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-nonaene has a molecular weight of 516.69 g/mol, XLogP of 9.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-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-nonaene is sourced from PubChem (CID 70886019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).