21-methyl-17-(5-phenyl-4H-benzo[b]phosphindol-5-ium-3-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

C39H27NP+ — CID 163528687

IUPAC21-methyl-17-(5-phenyl-4H-benzo[b]phosphindol-5-ium-3-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
SMILESCn1c2ccc(C3=CC=C4C(=[P+](c5ccccc5)c5ccccc54)C3)cc2c2c3ccccc3c3ccccc3c21
InChIInChI=1S/C39H27NP/c1-40-35-22-20-25(23-34(35)38-32-16-7-5-13-28(32)29-14-6-8-17-33(29)39(38)40)26-19-21-31-30-15-9-10-18-36(30)41(37(31)24-26)27-11-3-2-4-12-27/h2-23H,24H2,1H3/q+1
InChIKeyJYPIGIBYNKTVMX-UHFFFAOYSA-N
MW540.63 g/mol
LogP9.13
Rot. Bonds2

About 21-methyl-17-(5-phenyl-4H-benzo[b]phosphindol-5-ium-3-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

21-methyl-17-(5-phenyl-4H-benzo[b]phosphindol-5-ium-3-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 (PubChem CID 163528687) has the molecular formula C39H27NP+ and a molecular weight of 540.63 g/mol. Its IUPAC name is 21-methyl-17-(5-phenyl-4H-benzo[b]phosphindol-5-ium-3-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.

Molecular Properties

Compound Name21-methyl-17-(5-phenyl-4H-benzo[b]phosphindol-5-ium-3-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
PubChem CID163528687
Molecular FormulaC39H27NP+
Molecular Weight540.63 g/mol
Exact Mass540.19
IUPAC Name21-methyl-17-(5-phenyl-4H-benzo[b]phosphindol-5-ium-3-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
SMILESCn1c2ccc(C3=CC=C4C(=[P+](c5ccccc5)c5ccccc54)C3)cc2c2c3ccccc3c3ccccc3c21
InChIInChI=1S/C39H27NP/c1-40-35-22-20-25(23-34(35)38-32-16-7-5-13-28(32)29-14-6-8-17-33(29)39(38)40)26-19-21-31-30-15-9-10-18-36(30)41(37(31)24-26)27-11-3-2-4-12-27/h2-23H,24H2,1H3/q+1
InChIKeyJYPIGIBYNKTVMX-UHFFFAOYSA-N
XLogP9.13
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 21-methyl-17-(5-phenyl-4H-benzo[b]phosphindol-5-ium-3-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 with MolForge

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Related Compounds

17-(9H-fluoren-2-yl)-21-methyl-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 144919805
9-methyl-6-[3-(4-phenylphenyl)phenyl]carbazole-1-carbonitrile
CID 118330101
21-methyl-18-(9-phenylcarbazol-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
CID 126632657
21-methyl-18-(5-phenylbenzo[b]phosphindol-3-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
CID 126631871
9-methyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11,13,15,17,19,21,23-dodecaene
CID 158780062
6-(9-methylcarbazol-3-yl)-9-phenyl-1-(9-phenylcarbazol-3-yl)carbazole
CID 126630373
benzene;3-(9-methylcarbazol-3-yl)-9-phenyl-6-(9-phenylcarbazol-2-yl)carbazole;6-(9-methylcarbazol-3-yl)-9-phenyl-1-(9-phenylcarbazol-2-yl)carbazole;6-(9-methylcarbazol-3-yl)-9-phenyl-2-(9-phenylcarbazol-2-yl)carbazole;9-methyl-5-(9-phenylcarbazol-2-yl)-3-(9-phenylcarbazol-3-yl)carbazole
CID 160731182
7-methyl-8-phenyl-[1]benzofuro[2,3-b]carbazole
CID 169027641
9-methyl-3-(9-methylcarbazol-3-yl)-6-(4-phenylphenyl)carbazole
CID 134359342
9-methyl-18-[3-(4-phenylphenyl)phenyl]-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 126501138
12-(10,32-dimethyl-5,10,27,32-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),11(16),12,14,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaen-13-yl)-7,29-dimethyl-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),8,10,12,15,17,19,21,25,27,30,32,34,36,38(45),39,41,43-henicosaene
CID 166881237
25-methyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 130325653

Frequently Asked Questions

What is the IUPAC name of 21-methyl-17-(5-phenyl-4H-benzo[b]phosphindol-5-ium-3-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?
The IUPAC name of 21-methyl-17-(5-phenyl-4H-benzo[b]phosphindol-5-ium-3-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 (CID 163528687) is 21-methyl-17-(5-phenyl-4H-benzo[b]phosphindol-5-ium-3-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.
What is the SMILES notation for 21-methyl-17-(5-phenyl-4H-benzo[b]phosphindol-5-ium-3-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?
The canonical SMILES for 21-methyl-17-(5-phenyl-4H-benzo[b]phosphindol-5-ium-3-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 is Cn1c2ccc(C3=CC=C4C(=[P+](c5ccccc5)c5ccccc54)C3)cc2c2c3ccccc3c3ccccc3c21.
What is the InChIKey of 21-methyl-17-(5-phenyl-4H-benzo[b]phosphindol-5-ium-3-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?
The InChIKey is JYPIGIBYNKTVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27NP/c1-40-35-22-20-25(23-34(35)38-32-16-7-5-13-28(32)29-14-6-8-17-33(29)39(38)40)26-19-21-31-30-15-9-10-18-36(30)41(37(31)24-26)27-11-3-2-4-12-27/h2-23H,24H2,1H3/q+1.
What are the key properties of 21-methyl-17-(5-phenyl-4H-benzo[b]phosphindol-5-ium-3-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?
21-methyl-17-(5-phenyl-4H-benzo[b]phosphindol-5-ium-3-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 has a molecular weight of 540.63 g/mol, XLogP of 9.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 21-methyl-17-(5-phenyl-4H-benzo[b]phosphindol-5-ium-3-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 is sourced from PubChem (CID 163528687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).