9-(4-bromophenyl)-14-[4-(1,3,2-dioxaborolan-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C32H22BBrN2O2 — CID 123596330

IUPAC9-(4-bromophenyl)-14-[4-(1,3,2-dioxaborolan-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESBrc1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccc(B6OCCO6)cc5)c4ccc32)cc1
InChIInChI=1S/C32H22BBrN2O2/c34-22-11-15-24(16-12-22)36-28-8-4-2-6-26(28)32-30(36)18-17-29-31(32)25-5-1-3-7-27(25)35(29)23-13-9-21(10-14-23)33-37-19-20-38-33/h1-18H,19-20H2
InChIKeyISLLOAULQSNERH-UHFFFAOYSA-N
MW557.26 g/mol
LogP7.39
Rot. Bonds3

About 9-(4-bromophenyl)-14-[4-(1,3,2-dioxaborolan-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

9-(4-bromophenyl)-14-[4-(1,3,2-dioxaborolan-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 123596330) has the molecular formula C32H22BBrN2O2 and a molecular weight of 557.26 g/mol. Its IUPAC name is 9-(4-bromophenyl)-14-[4-(1,3,2-dioxaborolan-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name9-(4-bromophenyl)-14-[4-(1,3,2-dioxaborolan-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
PubChem CID123596330
Molecular FormulaC32H22BBrN2O2
Molecular Weight557.26 g/mol
Exact Mass556.10
IUPAC Name9-(4-bromophenyl)-14-[4-(1,3,2-dioxaborolan-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESBrc1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccc(B6OCCO6)cc5)c4ccc32)cc1
InChIInChI=1S/C32H22BBrN2O2/c34-22-11-15-24(16-12-22)36-28-8-4-2-6-26(28)32-30(36)18-17-29-31(32)25-5-1-3-7-27(25)35(29)23-13-9-21(10-14-23)33-37-19-20-38-33/h1-18H,19-20H2
InChIKeyISLLOAULQSNERH-UHFFFAOYSA-N
XLogP7.39
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.26
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-(4-bromophenyl)-14-[4-(1,3,2-dioxaborolan-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene with MolForge

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Related Compounds

6,6'-Dibromo-9,9'-diphenyl-3,3'-bicarbazole
CID 131852839
4-(9h-Carbazol-9-yl)-4',4''-dibromotriphenylamine
CID 66872107
3,3'-Bi-9H-carbazole, 6-bromo-9,9'-diphenyl-
CID 70661112
3,6-Dibromo-9-[4-(3,6-dibromocarbazol-9-yl)phenyl]carbazole
CID 132494895
3-Bromo-9-[4-(3-bromocarbazol-9-yl)phenyl]carbazole
CID 139052922
3,6-Dibromo-9-(4-carbazol-9-ylphenyl)carbazole
CID 139052923
3-[9-(4-Bromophenyl)carbazol-3-yl]-9-(4-fluorophenyl)carbazole
CID 117881060
6-bromo-N-(3-fluorophenyl)-N-phenyl-9-(3-phenylphenyl)carbazol-3-amine
CID 129194655
N-[4-(3-bromocarbazol-9-yl)phenyl]-N-(4-fluorophenyl)naphthalen-2-amine
CID 134434019
9-(2-Bromo-3-fluorophenyl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 162485423
3-[9-(4-Bromophenyl)carbazol-3-yl]-9-(4-fluoro-3-methylphenyl)carbazole
CID 163900450
3-Carbazol-9-yl-9-(4,5-dibromo-2-fluorophenyl)carbazole
CID 168811194

Frequently Asked Questions

What is the IUPAC name of 9-(4-bromophenyl)-14-[4-(1,3,2-dioxaborolan-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The IUPAC name of 9-(4-bromophenyl)-14-[4-(1,3,2-dioxaborolan-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 123596330) is 9-(4-bromophenyl)-14-[4-(1,3,2-dioxaborolan-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.
What is the SMILES notation for 9-(4-bromophenyl)-14-[4-(1,3,2-dioxaborolan-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The canonical SMILES for 9-(4-bromophenyl)-14-[4-(1,3,2-dioxaborolan-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is Brc1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccc(B6OCCO6)cc5)c4ccc32)cc1.
What is the InChIKey of 9-(4-bromophenyl)-14-[4-(1,3,2-dioxaborolan-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The InChIKey is ISLLOAULQSNERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22BBrN2O2/c34-22-11-15-24(16-12-22)36-28-8-4-2-6-26(28)32-30(36)18-17-29-31(32)25-5-1-3-7-27(25)35(29)23-13-9-21(10-14-23)33-37-19-20-38-33/h1-18H,19-20H2.
What are the key properties of 9-(4-bromophenyl)-14-[4-(1,3,2-dioxaborolan-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
9-(4-bromophenyl)-14-[4-(1,3,2-dioxaborolan-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 557.26 g/mol, XLogP of 7.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromophenyl)-14-[4-(1,3,2-dioxaborolan-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 123596330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).