9-(4-bromophenyl)-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C32H20BrN — CID 130452326

IUPAC9-(4-bromophenyl)-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESBrc1ccc(-c2cc3c(c4ccccc24)c2ccc4ccccc4c2n3-c2ccccc2)cc1
InChIInChI=1S/C32H20BrN/c33-23-17-14-22(15-18-23)29-20-30-31(27-13-7-6-12-26(27)29)28-19-16-21-8-4-5-11-25(21)32(28)34(30)24-9-2-1-3-10-24/h1-20H
InChIKeyYLKLEHQAOXEVKB-UHFFFAOYSA-N
MW498.42 g/mol
LogP9.52
Rot. Bonds2

About 9-(4-bromophenyl)-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

9-(4-bromophenyl)-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 130452326) has the molecular formula C32H20BrN and a molecular weight of 498.42 g/mol. Its IUPAC name is 9-(4-bromophenyl)-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name9-(4-bromophenyl)-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID130452326
Molecular FormulaC32H20BrN
Molecular Weight498.42 g/mol
Exact Mass497.08
IUPAC Name9-(4-bromophenyl)-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESBrc1ccc(-c2cc3c(c4ccccc24)c2ccc4ccccc4c2n3-c2ccccc2)cc1
InChIInChI=1S/C32H20BrN/c33-23-17-14-22(15-18-23)29-20-30-31(27-13-7-6-12-26(27)29)28-19-16-21-8-4-5-11-25(21)32(28)34(30)24-9-2-1-3-10-24/h1-20H
InChIKeyYLKLEHQAOXEVKB-UHFFFAOYSA-N
XLogP9.52
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.42
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 9-(4-bromophenyl)-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Related Compounds

9,19-diphenyl-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene
CID 135162915
9-(4-phenanthren-9-ylphenyl)-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 142597967
13-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene
CID 134398598
2-(7-bromodibenzothiophen-2-yl)-9-phenylcarbazole;9-(4-bromophenyl)-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;3-[2-(2-bromophenyl)phenyl]-9-phenylcarbazole;3-[2-(3-bromophenyl)phenyl]-9-phenylcarbazole;3-[3-(2-bromophenyl)phenyl]-9-phenylcarbazole
CID 158593296
17-[3-(4-bromophenyl)phenyl]-21-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;8-[3-(4-bromophenyl)phenyl]-11-naphthalen-1-ylbenzo[a]carbazole;17-[3-(4-bromophenyl)phenyl]-21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-[3-(4-bromophenyl)phenyl]-21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 159709867
4-[12,15-diphenyl-9-[4-(N-phenylanilino)phenyl]-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaen-18-yl]-N,N-diphenylaniline
CID 143607921
11-phenyl-8-(11-phenylbenzo[a]carbazol-8-yl)naphtho[2,1-a]carbazole
CID 130233283
9-phenyl-14-(4-phenylphenyl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 174363945
12-[4-(4-bromophenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;21-[4-(4-bromophenyl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;11-[4-(4-bromophenyl)phenyl]benzo[a]carbazole;5-[4-(4-bromophenyl)phenyl]benzo[b]carbazole;7-[4-(4-bromophenyl)phenyl]benzo[c]carbazole
CID 165100462
9-(2-benzo[c]carbazol-7-ylquinazolin-4-yl)-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 71109053
14-phenyl-3-(4-phenylphenyl)-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 154589079
13-(4-fluorophenyl)-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene
CID 134398615

Frequently Asked Questions

What is the IUPAC name of 9-(4-bromophenyl)-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 9-(4-bromophenyl)-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 130452326) is 9-(4-bromophenyl)-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 9-(4-bromophenyl)-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 9-(4-bromophenyl)-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is Brc1ccc(-c2cc3c(c4ccccc24)c2ccc4ccccc4c2n3-c2ccccc2)cc1.
What is the InChIKey of 9-(4-bromophenyl)-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is YLKLEHQAOXEVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20BrN/c33-23-17-14-22(15-18-23)29-20-30-31(27-13-7-6-12-26(27)29)28-19-16-21-8-4-5-11-25(21)32(28)34(30)24-9-2-1-3-10-24/h1-20H.
What are the key properties of 9-(4-bromophenyl)-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
9-(4-bromophenyl)-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 498.42 g/mol, XLogP of 9.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromophenyl)-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 130452326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).