1-bromo-4-phenylbenzene;8-(3,5-diphenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(3,5-diphenylphenyl)-22-(4-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

C100H69BrN4 — CID 162100722

About 1-bromo-4-phenylbenzene;8-(3,5-diphenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(3,5-diphenylphenyl)-22-(4-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

1-bromo-4-phenylbenzene;8-(3,5-diphenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(3,5-diphenylphenyl)-22-(4-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (PubChem CID 162100722) has the molecular formula C100H69BrN4 and a molecular weight of 1406.58 g/mol. Its IUPAC name is 1-bromo-4-phenylbenzene;8-(3,5-diphenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(3,5-diphenylphenyl)-22-(4-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

Molecular Properties

• Compound Name: 1-bromo-4-phenylbenzene;8-(3,5-diphenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(3,5-diphenylphenyl)-22-(4-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• PubChem CID: 162100722
• Molecular Formula: C100H69BrN4
• Molecular Weight: 1406.58 g/mol
• Exact Mass: 1404.47
• IUPAC Name: 1-bromo-4-phenylbenzene;8-(3,5-diphenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(3,5-diphenylphenyl)-22-(4-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• SMILES: Brc1ccc(-c2ccccc2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(N3c4ccccc4-c4[nH]c5ccccc5c4-c4ccccc43)c2)cc1.c1ccc(-c2ccc(-n3c4c(c5ccccc53)-c3ccccc3N(c3cc(-c5ccccc5)cc(-c5ccccc5)c3)c3ccccc3-4)cc2)cc1
• InChI: InChI=1S/C50H34N2.C38H26N2.C12H9Br/c1-4-16-35(17-5-1)38-28-30-41(31-29-38)52-47-26-14-11-23-44(47)49-43-22-10-13-25-46(43)51(48-27-15-12-24-45(48)50(49)52)42-33-39(36-18-6-2-7-19-36)32-40(34-42)37-20-8-3-9-21-37;1-3-13-26(14-4-1)28-23-29(27-15-5-2-6-16-27)25-30(24-28)40-35-21-11-8-18-32(35)37-31-17-7-10-20-34(31)39-38(37)33-19-9-12-22-36(33)40;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-34H;1-25,39H;1-9H
• InChIKey: ZEVPPBXZYORUOD-UHFFFAOYSA-N
• XLogP: 28.48
• TPSA: 27.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1406.58
LogP ≤ 5	28.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-phenylbenzene;8-(3,5-diphenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(3,5-diphenylphenyl)-22-(4-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The IUPAC name of 1-bromo-4-phenylbenzene;8-(3,5-diphenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(3,5-diphenylphenyl)-22-(4-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (CID 162100722) is 1-bromo-4-phenylbenzene;8-(3,5-diphenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(3,5-diphenylphenyl)-22-(4-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

What is the SMILES notation for 1-bromo-4-phenylbenzene;8-(3,5-diphenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(3,5-diphenylphenyl)-22-(4-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The canonical SMILES for 1-bromo-4-phenylbenzene;8-(3,5-diphenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(3,5-diphenylphenyl)-22-(4-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is Brc1ccc(-c2ccccc2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(N3c4ccccc4-c4[nH]c5ccccc5c4-c4ccccc43)c2)cc1.c1ccc(-c2ccc(-n3c4c(c5ccccc53)-c3ccccc3N(c3cc(-c5ccccc5)cc(-c5ccccc5)c3)c3ccccc3-4)cc2)cc1.

What is the InChIKey of 1-bromo-4-phenylbenzene;8-(3,5-diphenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(3,5-diphenylphenyl)-22-(4-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The InChIKey is ZEVPPBXZYORUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N2.C38H26N2.C12H9Br/c1-4-16-35(17-5-1)38-28-30-41(31-29-38)52-47-26-14-11-23-44(47)49-43-22-10-13-25-46(43)51(48-27-15-12-24-45(48)50(49)52)42-33-39(36-18-6-2-7-19-36)32-40(34-42)37-20-8-3-9-21-37;1-3-13-26(14-4-1)28-23-29(27-15-5-2-6-16-27)25-30(24-28)40-35-21-11-8-18-32(35)37-31-17-7-10-20-34(31)39-38(37)33-19-9-12-22-36(33)40;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-34H;1-25,39H;1-9H.

What are the key properties of 1-bromo-4-phenylbenzene;8-(3,5-diphenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(3,5-diphenylphenyl)-22-(4-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

1-bromo-4-phenylbenzene;8-(3,5-diphenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(3,5-diphenylphenyl)-22-(4-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene has a molecular weight of 1406.58 g/mol, XLogP of 28.48, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-4-phenylbenzene;8-(3,5-diphenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(3,5-diphenylphenyl)-22-(4-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is sourced from PubChem (CID 162100722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).