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

C39H26NP — CID 126631871

IUPAC21-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
SMILESCn1c2cc(-c3ccc4c5ccccc5p(-c5ccccc5)c4c3)ccc2c2c3ccccc3c3ccccc3c21
InChIInChI=1S/C39H26NP/c1-40-35-23-25(20-22-34(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/h2-24H,1H3
InChIKeyQVBSPPHUZFQTLF-UHFFFAOYSA-N
MW539.62 g/mol
LogP11.59
Rot. Bonds2

About 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

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 (PubChem CID 126631871) has the molecular formula C39H26NP and a molecular weight of 539.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name21-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
PubChem CID126631871
Molecular FormulaC39H26NP
Molecular Weight539.62 g/mol
Exact Mass539.18
IUPAC Name21-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
SMILESCn1c2cc(-c3ccc4c5ccccc5p(-c5ccccc5)c4c3)ccc2c2c3ccccc3c3ccccc3c21
InChIInChI=1S/C39H26NP/c1-40-35-23-25(20-22-34(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/h2-24H,1H3
InChIKeyQVBSPPHUZFQTLF-UHFFFAOYSA-N
XLogP11.59
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
7-methyl-8-(5-phenylbenzo[b]phosphindol-3-yl)benzo[c]carbazole
CID 126631847
2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-9-methylcarbazole;2-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-9-methylcarbazole;9-methyl-2-(5-phenylbenzo[b]phosphindol-3-yl)carbazole
CID 157216212
12-methyl-5,10-diphenylindolo[3,2-c]carbazole
CID 176615446
4,18-difluoro-21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene
CID 166446600
21-methyl-N-naphthalen-2-yl-N-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-decaen-18-amine
CID 126631430
3,24-dimethyl-6-naphthalen-1-yl-21-(4-naphthalen-2-ylphenyl)-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 59181664
3,24-dimethyl-6-naphthalen-2-yl-21-(4-naphthalen-1-ylphenyl)-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 59182128
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
10-methyl-2-(10-methyl-[1]benzothiolo[3,2-b]indol-2-yl)-[1]benzothiolo[3,2-b]indole
CID 118530651
5-(4-dibenzofuran-3-ylphenyl)-12-phenylphosphindolo[3,2-c]carbazole
CID 121310749
9,21-dimethyl-6,18-di(phenanthren-9-yl)-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene
CID 59182604

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c2cc(-c3ccc4c5ccccc5p(-c5ccccc5)c4c3)ccc2c2c3ccccc3c3ccccc3c21.
What is the InChIKey of 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?
The InChIKey is QVBSPPHUZFQTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26NP/c1-40-35-23-25(20-22-34(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/h2-24H,1H3.
What are the key properties of 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?
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 has a molecular weight of 539.62 g/mol, XLogP of 11.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126631871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).