5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

C41H38N2 — CID 70893345

About 5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (PubChem CID 70893345) has the molecular formula C41H38N2 and a molecular weight of 558.77 g/mol. Its IUPAC name is 5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 70893345
• Molecular Formula: C41H38N2
• Molecular Weight: 558.77 g/mol
• Exact Mass: 558.30
• IUPAC Name: 5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC1(C)c2cccc3c2N2c4c1cccc4C(C)(C)c1cc(N4c5ccccc5CCc5ccccc54)cc(c12)C3(C)C
• InChI: InChI=1S/C41H38N2/c1-39(2)28-15-11-17-30-36(28)43-37-29(39)16-12-18-31(37)41(5,6)33-24-27(23-32(38(33)43)40(30,3)4)42-34-19-9-7-13-25(34)21-22-26-14-8-10-20-35(26)42/h7-20,23-24H,21-22H2,1-6H3
• InChIKey: OEPAWAQGBKFUSE-UHFFFAOYSA-N
• XLogP: 10.64
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.77
LogP ≤ 5	10.64
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)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (CID 70893345) is 5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is CC1(C)c2cccc3c2N2c4c1cccc4C(C)(C)c1cc(N4c5ccccc5CCc5ccccc54)cc(c12)C3(C)C.

What is the InChIKey of 5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is OEPAWAQGBKFUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N2/c1-39(2)28-15-11-17-30-36(28)43-37-29(39)16-12-18-31(37)41(5,6)33-24-27(23-32(38(33)43)40(30,3)4)42-34-19-9-7-13-25(34)21-22-26-14-8-10-20-35(26)42/h7-20,23-24H,21-22H2,1-6H3.

What are the key properties of 5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 558.77 g/mol, XLogP of 10.64, 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)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 70893345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).