5-bromo-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene

C30H18BrN — CID 142712012

IUPAC5-bromo-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene
SMILESBrc1ccc2c(c1)c1ccccc1c1c2ccc2c3ccccc3n(-c3ccccc3)c21
InChIInChI=1S/C30H18BrN/c31-19-14-15-22-25-16-17-26-23-11-6-7-13-28(23)32(20-8-2-1-3-9-20)30(26)29(25)24-12-5-4-10-21(24)27(22)18-19/h1-18H
InChIKeyRJFIWFUXPLYNTG-UHFFFAOYSA-N
MW472.39 g/mol
LogP9.01
Rot. Bonds1

About 5-bromo-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene

5-bromo-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene (PubChem CID 142712012) has the molecular formula C30H18BrN and a molecular weight of 472.39 g/mol. Its IUPAC name is 5-bromo-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene.

Molecular Properties

Compound Name5-bromo-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene
PubChem CID142712012
Molecular FormulaC30H18BrN
Molecular Weight472.39 g/mol
Exact Mass471.06
IUPAC Name5-bromo-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene
SMILESBrc1ccc2c(c1)c1ccccc1c1c2ccc2c3ccccc3n(-c3ccccc3)c21
InChIInChI=1S/C30H18BrN/c31-19-14-15-22-25-16-17-26-23-11-6-7-13-28(23)32(20-8-2-1-3-9-20)30(26)29(25)24-12-5-4-10-21(24)27(22)18-19/h1-18H
InChIKeyRJFIWFUXPLYNTG-UHFFFAOYSA-N
XLogP9.01
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.39
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-bromo-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene with MolForge

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Related Compounds

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CID 130452310
2-bromo-9-(9-phenylcarbazol-2-yl)carbazole
CID 167514320
5,12-diphenylindolo[3,2-c]carbazole
CID 22105108
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 90175622
25-(3-carbazol-9-ylphenyl)-12-phenyl-12,25-diazaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.019,24]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),19,21,23,27-tridecaene
CID 142290041
19-phenyl-9-oxa-19-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene
CID 126737993
5-bromo-11-phenylbenzo[a]carbazole
CID 58410432
9,15-diphenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene
CID 122464932
16,38-diphenyl-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),10,12,14,19,21,23(46),25,28(40),29,31(39),32,34,36,41,43-henicosaene
CID 146512233
5-phenyl-12-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]indolo[3,2-c]carbazole
CID 134240235
4-phenyl-4,19-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.020,25.026,30]triaconta-1(29),2(18),3(11),5,7,9,12,14,16,20,22,24,26(30),27-tetradecaene
CID 163748351
3-bromo-9-(4-bromophenyl)-6-(9-phenylcarbazol-3-yl)carbazole
CID 90347872

Frequently Asked Questions

What is the IUPAC name of 5-bromo-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene?
The IUPAC name of 5-bromo-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene (CID 142712012) is 5-bromo-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene.
What is the SMILES notation for 5-bromo-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene?
The canonical SMILES for 5-bromo-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene is Brc1ccc2c(c1)c1ccccc1c1c2ccc2c3ccccc3n(-c3ccccc3)c21.
What is the InChIKey of 5-bromo-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene?
The InChIKey is RJFIWFUXPLYNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18BrN/c31-19-14-15-22-25-16-17-26-23-11-6-7-13-28(23)32(20-8-2-1-3-9-20)30(26)29(25)24-12-5-4-10-21(24)27(22)18-19/h1-18H.
What are the key properties of 5-bromo-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene?
5-bromo-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene has a molecular weight of 472.39 g/mol, XLogP of 9.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene is sourced from PubChem (CID 142712012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).