1-bromo-2-(4-phenylphenyl)benzene;18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-phenyl-9-[2-(4-phenylphenyl)phenyl]-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

C96H61BrN4O2 — CID 158547379

About 1-bromo-2-(4-phenylphenyl)benzene;18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-phenyl-9-[2-(4-phenylphenyl)phenyl]-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

1-bromo-2-(4-phenylphenyl)benzene;18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-phenyl-9-[2-(4-phenylphenyl)phenyl]-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (PubChem CID 158547379) has the molecular formula C96H61BrN4O2 and a molecular weight of 1382.47 g/mol. Its IUPAC name is 1-bromo-2-(4-phenylphenyl)benzene;18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-phenyl-9-[2-(4-phenylphenyl)phenyl]-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

Molecular Properties

• Compound Name: 1-bromo-2-(4-phenylphenyl)benzene;18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-phenyl-9-[2-(4-phenylphenyl)phenyl]-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
• PubChem CID: 158547379
• Molecular Formula: C96H61BrN4O2
• Molecular Weight: 1382.47 g/mol
• Exact Mass: 1380.40
• IUPAC Name: 1-bromo-2-(4-phenylphenyl)benzene;18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-phenyl-9-[2-(4-phenylphenyl)phenyl]-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
• SMILES: Brc1ccccc1-c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(-c3ccccc3-n3c4ccccc4c4c5c6ccccc6oc5c5c(c6ccccc6n5-c5ccccc5)c43)cc2)cc1.c1ccc(-n2c3ccccc3c3c4[nH]c5ccccc5c4c4c5ccccc5oc4c32)cc1
• InChI: InChI=1S/C48H30N2O.C30H18N2O.C18H13Br/c1-3-15-31(16-4-1)32-27-29-33(30-28-32)35-19-7-11-23-39(35)50-41-25-13-8-20-36(41)43-44-38-22-10-14-26-42(38)51-48(44)47-45(46(43)50)37-21-9-12-24-40(37)49(47)34-17-5-2-6-18-34;1-2-10-18(11-3-1)32-23-16-8-5-13-20(23)27-28-25(19-12-4-7-15-22(19)31-28)26-21-14-6-9-17-24(21)33-30(26)29(27)32;19-18-9-5-4-8-17(18)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-30H;1-17,31H;1-13H
• InChIKey: HPHCYDCQQIDCOB-UHFFFAOYSA-N
• XLogP: 27.21
• TPSA: 56.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1382.47
LogP ≤ 5	27.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(4-phenylphenyl)benzene;18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-phenyl-9-[2-(4-phenylphenyl)phenyl]-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

The IUPAC name of 1-bromo-2-(4-phenylphenyl)benzene;18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-phenyl-9-[2-(4-phenylphenyl)phenyl]-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (CID 158547379) is 1-bromo-2-(4-phenylphenyl)benzene;18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-phenyl-9-[2-(4-phenylphenyl)phenyl]-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

What is the SMILES notation for 1-bromo-2-(4-phenylphenyl)benzene;18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-phenyl-9-[2-(4-phenylphenyl)phenyl]-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

The canonical SMILES for 1-bromo-2-(4-phenylphenyl)benzene;18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-phenyl-9-[2-(4-phenylphenyl)phenyl]-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is Brc1ccccc1-c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(-c3ccccc3-n3c4ccccc4c4c5c6ccccc6oc5c5c(c6ccccc6n5-c5ccccc5)c43)cc2)cc1.c1ccc(-n2c3ccccc3c3c4[nH]c5ccccc5c4c4c5ccccc5oc4c32)cc1.

What is the InChIKey of 1-bromo-2-(4-phenylphenyl)benzene;18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-phenyl-9-[2-(4-phenylphenyl)phenyl]-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

The InChIKey is HPHCYDCQQIDCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2O.C30H18N2O.C18H13Br/c1-3-15-31(16-4-1)32-27-29-33(30-28-32)35-19-7-11-23-39(35)50-41-25-13-8-20-36(41)43-44-38-22-10-14-26-42(38)51-48(44)47-45(46(43)50)37-21-9-12-24-40(37)49(47)34-17-5-2-6-18-34;1-2-10-18(11-3-1)32-23-16-8-5-13-20(23)27-28-25(19-12-4-7-15-22(19)31-28)26-21-14-6-9-17-24(21)33-30(26)29(27)32;19-18-9-5-4-8-17(18)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-30H;1-17,31H;1-13H.

What are the key properties of 1-bromo-2-(4-phenylphenyl)benzene;18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-phenyl-9-[2-(4-phenylphenyl)phenyl]-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

1-bromo-2-(4-phenylphenyl)benzene;18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-phenyl-9-[2-(4-phenylphenyl)phenyl]-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene has a molecular weight of 1382.47 g/mol, XLogP of 27.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-(4-phenylphenyl)benzene;18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-phenyl-9-[2-(4-phenylphenyl)phenyl]-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is sourced from PubChem (CID 158547379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).