1-bromo-3,5-diphenylbenzene;11-(3,5-diphenylphenyl)-15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene;15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene

C88H55BrN2O2 — CID 157331858

About 1-bromo-3,5-diphenylbenzene;11-(3,5-diphenylphenyl)-15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene;15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene

1-bromo-3,5-diphenylbenzene;11-(3,5-diphenylphenyl)-15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene;15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene (PubChem CID 157331858) has the molecular formula C88H55BrN2O2 and a molecular weight of 1252.32 g/mol. Its IUPAC name is 1-bromo-3,5-diphenylbenzene;11-(3,5-diphenylphenyl)-15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene;15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene.

Molecular Properties

• Compound Name: 1-bromo-3,5-diphenylbenzene;11-(3,5-diphenylphenyl)-15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene;15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene
• PubChem CID: 157331858
• Molecular Formula: C88H55BrN2O2
• Molecular Weight: 1252.32 g/mol
• Exact Mass: 1250.34
• IUPAC Name: 1-bromo-3,5-diphenylbenzene;11-(3,5-diphenylphenyl)-15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene;15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene
• SMILES: Brc1cc(-c2ccccc2)cc(-c2ccccc2)c1.c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4cc5c(cc43)oc3c4ccccc4c4ccccc4c53)c2)cc1.c1ccc2c(c1)[nH]c1cc3oc4c5ccccc5c5ccccc5c4c3cc12
• InChI: InChI=1S/C44H27NO.C26H15NO.C18H13Br/c1-3-13-28(14-4-1)30-23-31(29-15-5-2-6-16-29)25-32(24-30)45-40-22-12-11-19-35(40)38-26-39-42(27-41(38)45)46-44-37-21-10-8-18-34(37)33-17-7-9-20-36(33)43(39)44;1-3-10-18-15(7-1)16-8-2-4-11-19(16)26-25(18)21-13-20-17-9-5-6-12-22(17)27-23(20)14-24(21)28-26;19-18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15/h1-27H;1-14,27H;1-13H
• InChIKey: BFJNEWKTKUDVQM-UHFFFAOYSA-N
• XLogP: 25.63
• TPSA: 47.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1252.32
LogP ≤ 5	25.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,5-diphenylbenzene;11-(3,5-diphenylphenyl)-15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene;15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene?

The IUPAC name of 1-bromo-3,5-diphenylbenzene;11-(3,5-diphenylphenyl)-15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene;15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene (CID 157331858) is 1-bromo-3,5-diphenylbenzene;11-(3,5-diphenylphenyl)-15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene;15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene.

What is the SMILES notation for 1-bromo-3,5-diphenylbenzene;11-(3,5-diphenylphenyl)-15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene;15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene?

The canonical SMILES for 1-bromo-3,5-diphenylbenzene;11-(3,5-diphenylphenyl)-15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene;15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene is Brc1cc(-c2ccccc2)cc(-c2ccccc2)c1.c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4cc5c(cc43)oc3c4ccccc4c4ccccc4c53)c2)cc1.c1ccc2c(c1)[nH]c1cc3oc4c5ccccc5c5ccccc5c4c3cc12.

What is the InChIKey of 1-bromo-3,5-diphenylbenzene;11-(3,5-diphenylphenyl)-15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene;15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene?

The InChIKey is BFJNEWKTKUDVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NO.C26H15NO.C18H13Br/c1-3-13-28(14-4-1)30-23-31(29-15-5-2-6-16-29)25-32(24-30)45-40-22-12-11-19-35(40)38-26-39-42(27-41(38)45)46-44-37-21-10-8-18-34(37)33-17-7-9-20-36(33)43(39)44;1-3-10-18-15(7-1)16-8-2-4-11-19(16)26-25(18)21-13-20-17-9-5-6-12-22(17)27-23(20)14-24(21)28-26;19-18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15/h1-27H;1-14,27H;1-13H.

What are the key properties of 1-bromo-3,5-diphenylbenzene;11-(3,5-diphenylphenyl)-15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene;15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene?

1-bromo-3,5-diphenylbenzene;11-(3,5-diphenylphenyl)-15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene;15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene has a molecular weight of 1252.32 g/mol, XLogP of 25.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3,5-diphenylbenzene;11-(3,5-diphenylphenyl)-15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene;15-oxa-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 157331858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).