5-(4-diphenylphosphorylphenyl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene

C43H28NOPS — CID 166009732

IUPAC5-(4-diphenylphosphorylphenyl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-c2cccc3c2sc2c3ccc3c(-c4ccccc4)nc4ccccc4c32)cc1
InChIInChI=1S/C43H28NOPS/c45-46(31-15-6-2-7-16-31,32-17-8-3-9-18-32)33-25-23-29(24-26-33)34-20-12-21-35-36-27-28-38-40(43(36)47-42(34)35)37-19-10-11-22-39(37)44-41(38)30-13-4-1-5-14-30/h1-28H
InChIKeyWEKFWZCJUWKLCT-UHFFFAOYSA-N
MW637.74 g/mol
LogP10.73
Rot. Bonds5

About 5-(4-diphenylphosphorylphenyl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene

5-(4-diphenylphosphorylphenyl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene (PubChem CID 166009732) has the molecular formula C43H28NOPS and a molecular weight of 637.74 g/mol. Its IUPAC name is 5-(4-diphenylphosphorylphenyl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene.

Molecular Properties

Compound Name5-(4-diphenylphosphorylphenyl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
PubChem CID166009732
Molecular FormulaC43H28NOPS
Molecular Weight637.74 g/mol
Exact Mass637.16
IUPAC Name5-(4-diphenylphosphorylphenyl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-c2cccc3c2sc2c3ccc3c(-c4ccccc4)nc4ccccc4c32)cc1
InChIInChI=1S/C43H28NOPS/c45-46(31-15-6-2-7-16-31,32-17-8-3-9-18-32)33-25-23-29(24-26-33)34-20-12-21-35-36-27-28-38-40(43(36)47-42(34)35)37-19-10-11-22-39(37)44-41(38)30-13-4-1-5-14-30/h1-28H
InChIKeyWEKFWZCJUWKLCT-UHFFFAOYSA-N
XLogP10.73
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.74
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(4-diphenylphosphorylphenyl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene with MolForge

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Related Compounds

10-[4-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenylphenanthridine
CID 146548847
5-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 166009870
6-(4-diphenylphosphorylphenyl)-8-phenylbenzo[k]phenanthridine
CID 118332109
10-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenylphenanthridine
CID 146548515
6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665421
3-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine
CID 146549903
11-(4-diphenylphosphorylphenyl)-5-naphthalen-1-yl-2,3-diphenylpyrazino[2,3-i]phenanthridine
CID 164767654
5-[4-(6-dibenzothiophen-1-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 166009783
9-[3-(4-diphenylphosphorylphenyl)phenyl]-N,6-diphenylphenanthridin-10-amine
CID 164723869
14-phenyl-8-triphenylen-2-yl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 163628646
5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 166009995
6-[4-(4-diphenylphosphorylphenyl)phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 159989532

Frequently Asked Questions

What is the IUPAC name of 5-(4-diphenylphosphorylphenyl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The IUPAC name of 5-(4-diphenylphosphorylphenyl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene (CID 166009732) is 5-(4-diphenylphosphorylphenyl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene.
What is the SMILES notation for 5-(4-diphenylphosphorylphenyl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The canonical SMILES for 5-(4-diphenylphosphorylphenyl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2cccc3c2sc2c3ccc3c(-c4ccccc4)nc4ccccc4c32)cc1.
What is the InChIKey of 5-(4-diphenylphosphorylphenyl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The InChIKey is WEKFWZCJUWKLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28NOPS/c45-46(31-15-6-2-7-16-31,32-17-8-3-9-18-32)33-25-23-29(24-26-33)34-20-12-21-35-36-27-28-38-40(43(36)47-42(34)35)37-19-10-11-22-39(37)44-41(38)30-13-4-1-5-14-30/h1-28H.
What are the key properties of 5-(4-diphenylphosphorylphenyl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
5-(4-diphenylphosphorylphenyl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene has a molecular weight of 637.74 g/mol, XLogP of 10.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-diphenylphosphorylphenyl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 166009732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).