9-(3-phenyl-2H-benzimidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene

C31H21N3 — CID 164796027

IUPAC9-(3-phenyl-2H-benzimidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
SMILESc1ccc(N2CN(c3ccc4c5ccccc5n5c6ccccc6c3c45)c3ccccc32)cc1
InChIInChI=1S/C31H21N3/c1-2-10-21(11-3-1)32-20-33(28-17-9-8-16-27(28)32)29-19-18-23-22-12-4-6-14-25(22)34-26-15-7-5-13-24(26)30(29)31(23)34/h1-19H,20H2
InChIKeyWRFBEERTYPKCOT-UHFFFAOYSA-N
MW435.53 g/mol
LogP8.08
Rot. Bonds2

About 9-(3-phenyl-2H-benzimidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene

9-(3-phenyl-2H-benzimidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene (PubChem CID 164796027) has the molecular formula C31H21N3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 9-(3-phenyl-2H-benzimidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene.

Molecular Properties

Compound Name9-(3-phenyl-2H-benzimidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
PubChem CID164796027
Molecular FormulaC31H21N3
Molecular Weight435.53 g/mol
Exact Mass435.17
IUPAC Name9-(3-phenyl-2H-benzimidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
SMILESc1ccc(N2CN(c3ccc4c5ccccc5n5c6ccccc6c3c45)c3ccccc32)cc1
InChIInChI=1S/C31H21N3/c1-2-10-21(11-3-1)32-20-33(28-17-9-8-16-27(28)32)29-19-18-23-22-12-4-6-14-25(22)34-26-15-7-5-13-24(26)30(29)31(23)34/h1-19H,20H2
InChIKeyWRFBEERTYPKCOT-UHFFFAOYSA-N
XLogP8.08
TPSA10.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-(3-phenyl-2H-benzimidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene with MolForge

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Related Compounds

9-(4-carbazol-9-ylcarbazol-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 118422791
6-methyl-5-(3-methyl-2H-benzimidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 164796176
9-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 118422818
14-phenyl-5,14,27,41-tetrazapentadecacyclo[25.22.1.15,19.130,34.02,26.04,24.06,18.07,15.08,13.028,45.029,42.035,40.046,50.023,52.041,51]dopentaconta-1(49),2,4(24),6(18),7(15),8,10,12,16,19(52),20,22,25,28(45),29(42),30,32,34(51),35,37,39,43,46(50),47-tetracosaene
CID 155308708
7,24-diazadecacyclo[22.10.1.17,14.02,23.03,20.06,19.08,13.025,30.031,35.018,36]hexatriaconta-1(34),2(23),3(20),4,6(19),8,10,12,14(36),15,17,21,25,27,29,31(35),32-heptadecaene
CID 138506886
9-(2-diphenylphosphorylcarbazol-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 147223016
4,20,32-triazaundecacyclo[18.16.1.14,11.121,25.02,19.03,16.05,10.026,31.033,37.015,39.032,38]nonatriaconta-1(37),2(19),3(16),5,7,9,11(39),12,14,17,21,23,25(38),26,28,30,33,35-octadecaene
CID 171595081
N-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-amine
CID 166491820
19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
19,28-diazaundecacyclo[26.10.1.18,12.02,27.03,24.06,23.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3(24),4,6(23),7(20),8,10,12(40),13,15,17,21,25,29,31,33,35(39),36-nonadecaene
CID 138507041
12-phenyl-5-(9-phenylcarbazol-1-yl)indolo[3,2-c]carbazole
CID 130417453
12,18-diphenyl-15-(9-phenylcarbazol-4-yl)-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 174349441

Frequently Asked Questions

What is the IUPAC name of 9-(3-phenyl-2H-benzimidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?
The IUPAC name of 9-(3-phenyl-2H-benzimidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene (CID 164796027) is 9-(3-phenyl-2H-benzimidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene.
What is the SMILES notation for 9-(3-phenyl-2H-benzimidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?
The canonical SMILES for 9-(3-phenyl-2H-benzimidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene is c1ccc(N2CN(c3ccc4c5ccccc5n5c6ccccc6c3c45)c3ccccc32)cc1.
What is the InChIKey of 9-(3-phenyl-2H-benzimidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?
The InChIKey is WRFBEERTYPKCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N3/c1-2-10-21(11-3-1)32-20-33(28-17-9-8-16-27(28)32)29-19-18-23-22-12-4-6-14-25(22)34-26-15-7-5-13-24(26)30(29)31(23)34/h1-19H,20H2.
What are the key properties of 9-(3-phenyl-2H-benzimidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?
9-(3-phenyl-2H-benzimidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene has a molecular weight of 435.53 g/mol, XLogP of 8.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-phenyl-2H-benzimidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 164796027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).