1-bromo-3,5-diphenylbenzene;13-[3-(3,5-diphenylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

C96H70BBrN2O2 — CID 157097773

IUPAC1-bromo-3,5-diphenylbenzene;13-[3-(3,5-diphenylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
SMILESBrc1cc(-c2ccccc2)cc(-c2ccccc2)c1.CC1(C)OB(c2cccc(-c3c4ccc5ccccc5c4nc4c3ccc3ccccc34)c2)OC1(C)C.c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4c5ccc6ccccc6c5nc5c4ccc4ccccc45)c3)c2)cc1
InChIInChI=1S/C45H29N.C33H28BNO2.C18H13Br/c1-3-12-30(13-4-1)36-27-37(31-14-5-2-6-15-31)29-38(28-36)34-18-11-19-35(26-34)43-41-24-22-32-16-7-9-20-39(32)44(41)46-45-40-21-10-8-17-33(40)23-25-42(43)45;1-32(2)33(3,4)37-34(36-32)24-13-9-12-23(20-24)29-27-18-16-21-10-5-7-14-25(21)30(27)35-31-26-15-8-6-11-22(26)17-19-28(29)31;19-18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15/h1-29H;5-20H,1-4H3;1-13H
InChIKeyAFKGJVNGJALUBH-UHFFFAOYSA-N
MW1374.34 g/mol
LogP25.81
Rot. Bonds8

About 1-bromo-3,5-diphenylbenzene;13-[3-(3,5-diphenylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

1-bromo-3,5-diphenylbenzene;13-[3-(3,5-diphenylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene (PubChem CID 157097773) has the molecular formula C96H70BBrN2O2 and a molecular weight of 1374.34 g/mol. Its IUPAC name is 1-bromo-3,5-diphenylbenzene;13-[3-(3,5-diphenylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene.

Molecular Properties

Compound Name1-bromo-3,5-diphenylbenzene;13-[3-(3,5-diphenylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
PubChem CID157097773
Molecular FormulaC96H70BBrN2O2
Molecular Weight1374.34 g/mol
Exact Mass1372.47
IUPAC Name1-bromo-3,5-diphenylbenzene;13-[3-(3,5-diphenylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
SMILESBrc1cc(-c2ccccc2)cc(-c2ccccc2)c1.CC1(C)OB(c2cccc(-c3c4ccc5ccccc5c4nc4c3ccc3ccccc34)c2)OC1(C)C.c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4c5ccc6ccccc6c5nc5c4ccc4ccccc45)c3)c2)cc1
InChIInChI=1S/C45H29N.C33H28BNO2.C18H13Br/c1-3-12-30(13-4-1)36-27-37(31-14-5-2-6-15-31)29-38(28-36)34-18-11-19-35(26-34)43-41-24-22-32-16-7-9-20-39(32)44(41)46-45-40-21-10-8-17-33(40)23-25-42(43)45;1-32(2)33(3,4)37-34(36-32)24-13-9-12-23(20-24)29-27-18-16-21-10-5-7-14-25(21)30(27)35-31-26-15-8-6-11-22(26)17-19-28(29)31;19-18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15/h1-29H;5-20H,1-4H3;1-13H
InChIKeyAFKGJVNGJALUBH-UHFFFAOYSA-N
XLogP25.81
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001374.34
LogP ≤ 525.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-bromo-3,5-diphenylbenzene;13-[3-(3,5-diphenylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene with MolForge

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Related Compounds

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6-(4-Fluorophenyl)-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]benzo[k]phenanthridine
CID 141658512
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CID 145741119
22-(4-Fluorophenyl)-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
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22-[4-(4-Fluorophenyl)phenyl]-18-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 145741148
22-(4-Fluorophenyl)-18-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 145741157
22-(4-Fluorophenyl)-18-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 145741166
22-(3,5-Difluorophenyl)-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
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18-(3-Bromophenyl)-22-(4-fluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,18,21-decaene
CID 146233008
4-(3-Bromophenyl)-3-methyl-8-(trifluoromethyl)quinoline;3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-(trifluoromethyl)quinoline
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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,5-diphenylbenzene;13-[3-(3,5-diphenylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The IUPAC name of 1-bromo-3,5-diphenylbenzene;13-[3-(3,5-diphenylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene (CID 157097773) is 1-bromo-3,5-diphenylbenzene;13-[3-(3,5-diphenylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene.
What is the SMILES notation for 1-bromo-3,5-diphenylbenzene;13-[3-(3,5-diphenylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The canonical SMILES for 1-bromo-3,5-diphenylbenzene;13-[3-(3,5-diphenylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene is Brc1cc(-c2ccccc2)cc(-c2ccccc2)c1.CC1(C)OB(c2cccc(-c3c4ccc5ccccc5c4nc4c3ccc3ccccc34)c2)OC1(C)C.c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4c5ccc6ccccc6c5nc5c4ccc4ccccc45)c3)c2)cc1.
What is the InChIKey of 1-bromo-3,5-diphenylbenzene;13-[3-(3,5-diphenylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The InChIKey is AFKGJVNGJALUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N.C33H28BNO2.C18H13Br/c1-3-12-30(13-4-1)36-27-37(31-14-5-2-6-15-31)29-38(28-36)34-18-11-19-35(26-34)43-41-24-22-32-16-7-9-20-39(32)44(41)46-45-40-21-10-8-17-33(40)23-25-42(43)45;1-32(2)33(3,4)37-34(36-32)24-13-9-12-23(20-24)29-27-18-16-21-10-5-7-14-25(21)30(27)35-31-26-15-8-6-11-22(26)17-19-28(29)31;19-18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15/h1-29H;5-20H,1-4H3;1-13H.
What are the key properties of 1-bromo-3,5-diphenylbenzene;13-[3-(3,5-diphenylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
1-bromo-3,5-diphenylbenzene;13-[3-(3,5-diphenylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene has a molecular weight of 1374.34 g/mol, XLogP of 25.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,5-diphenylbenzene;13-[3-(3,5-diphenylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene is sourced from PubChem (CID 157097773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).