[4-(21-naphthalen-2-yl-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]-diphenylphosphane

C53H35N2P — CID 164723871

IUPAC[4-(21-naphthalen-2-yl-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]-diphenylphosphane
SMILESc1ccc(-n2c3ccc4c5ccccc5nc(-c5ccc6ccccc6c5)c4c3c3cccc(-c4ccc(P(c5ccccc5)c5ccccc5)cc4)c32)cc1
InChIInChI=1S/C53H35N2P/c1-4-17-40(18-5-1)55-49-34-33-46-45-23-12-13-26-48(45)54-52(39-28-27-36-15-10-11-16-38(36)35-39)51(46)50(49)47-25-14-24-44(53(47)55)37-29-31-43(32-30-37)56(41-19-6-2-7-20-41)42-21-8-3-9-22-42/h1-35H
InChIKeyAWTBTEREFTVAQW-UHFFFAOYSA-N
MW730.85 g/mol
LogP12.73
Rot. Bonds6

About [4-(21-naphthalen-2-yl-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]-diphenylphosphane

[4-(21-naphthalen-2-yl-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]-diphenylphosphane (PubChem CID 164723871) has the molecular formula C53H35N2P and a molecular weight of 730.85 g/mol. Its IUPAC name is [4-(21-naphthalen-2-yl-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]-diphenylphosphane.

Molecular Properties

Compound Name[4-(21-naphthalen-2-yl-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]-diphenylphosphane
PubChem CID164723871
Molecular FormulaC53H35N2P
Molecular Weight730.85 g/mol
Exact Mass730.25
IUPAC Name[4-(21-naphthalen-2-yl-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]-diphenylphosphane
SMILESc1ccc(-n2c3ccc4c5ccccc5nc(-c5ccc6ccccc6c5)c4c3c3cccc(-c4ccc(P(c5ccccc5)c5ccccc5)cc4)c32)cc1
InChIInChI=1S/C53H35N2P/c1-4-17-40(18-5-1)55-49-34-33-46-45-23-12-13-26-48(45)54-52(39-28-27-36-15-10-11-16-38(36)35-39)51(46)50(49)47-25-14-24-44(53(47)55)37-29-31-43(32-30-37)56(41-19-6-2-7-20-41)42-21-8-3-9-22-42/h1-35H
InChIKeyAWTBTEREFTVAQW-UHFFFAOYSA-N
XLogP12.73
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.85
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-(21-naphthalen-2-yl-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]-diphenylphosphane with MolForge

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Related Compounds

7-(4-diphenylphosphorylphenyl)-21-naphthalen-2-yl-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
CID 164723835
17-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
CID 149267202
11-(3-naphthalen-2-ylquinoxalin-2-yl)-7-(9-phenylcarbazol-4-yl)benzo[a]carbazole
CID 155114316
N-[3-(8,9-diphenylcarbazol-4-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)phenanthren-2-amine
CID 167195327
14-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123456
16-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
CID 166584397
9-naphthalen-2-yl-12-[3-[3-(4-phenylphenyl)phenyl]quinoxalin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-phenyl-12-[3-(3-phenylphenyl)quinoxalin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;9-phenyl-12-[3-(4-phenylphenyl)quinoxalin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-phenyl-12-(3-phenylquinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 161319849
9-phenyl-21-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129122762
4-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile
CID 171745781
26-(3-naphthalen-2-ylquinoxalin-2-yl)-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
CID 134221449
6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
CID 164723972
23-phenyl-13-(3-phenylquinoxalin-2-yl)-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10(15),11,13,16(21),17,19-undecaene
CID 171044309

Frequently Asked Questions

What is the IUPAC name of [4-(21-naphthalen-2-yl-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]-diphenylphosphane?
The IUPAC name of [4-(21-naphthalen-2-yl-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]-diphenylphosphane (CID 164723871) is [4-(21-naphthalen-2-yl-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]-diphenylphosphane.
What is the SMILES notation for [4-(21-naphthalen-2-yl-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]-diphenylphosphane?
The canonical SMILES for [4-(21-naphthalen-2-yl-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]-diphenylphosphane is c1ccc(-n2c3ccc4c5ccccc5nc(-c5ccc6ccccc6c5)c4c3c3cccc(-c4ccc(P(c5ccccc5)c5ccccc5)cc4)c32)cc1.
What is the InChIKey of [4-(21-naphthalen-2-yl-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]-diphenylphosphane?
The InChIKey is AWTBTEREFTVAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N2P/c1-4-17-40(18-5-1)55-49-34-33-46-45-23-12-13-26-48(45)54-52(39-28-27-36-15-10-11-16-38(36)35-39)51(46)50(49)47-25-14-24-44(53(47)55)37-29-31-43(32-30-37)56(41-19-6-2-7-20-41)42-21-8-3-9-22-42/h1-35H.
What are the key properties of [4-(21-naphthalen-2-yl-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]-diphenylphosphane?
[4-(21-naphthalen-2-yl-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]-diphenylphosphane has a molecular weight of 730.85 g/mol, XLogP of 12.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(21-naphthalen-2-yl-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)phenyl]-diphenylphosphane is sourced from PubChem (CID 164723871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).