13-(3-diphenylphosphorylphenyl)-7,19-dipropyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene

C45H38NOP — CID 162779791

IUPAC13-(3-diphenylphosphorylphenyl)-7,19-dipropyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene
SMILESCCCc1ccc2c(ccc3c(-c4cccc(P(=O)(c5ccccc5)c5ccccc5)c4)c4ccc5cc(CCC)ccc5c4nc32)c1
InChIInChI=1S/C45H38NOP/c1-3-12-31-20-24-39-33(28-31)22-26-41-43(42-27-23-34-29-32(13-4-2)21-25-40(34)45(42)46-44(39)41)35-14-11-19-38(30-35)48(47,36-15-7-5-8-16-36)37-17-9-6-10-18-37/h5-11,14-30H,3-4,12-13H2,1-2H3
InChIKeyXLVRRSOVAPDMOD-UHFFFAOYSA-N
MW639.78 g/mol
LogP10.91
Rot. Bonds8

About 13-(3-diphenylphosphorylphenyl)-7,19-dipropyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene

13-(3-diphenylphosphorylphenyl)-7,19-dipropyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene (PubChem CID 162779791) has the molecular formula C45H38NOP and a molecular weight of 639.78 g/mol. Its IUPAC name is 13-(3-diphenylphosphorylphenyl)-7,19-dipropyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene.

Molecular Properties

Compound Name13-(3-diphenylphosphorylphenyl)-7,19-dipropyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene
PubChem CID162779791
Molecular FormulaC45H38NOP
Molecular Weight639.78 g/mol
Exact Mass639.27
IUPAC Name13-(3-diphenylphosphorylphenyl)-7,19-dipropyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene
SMILESCCCc1ccc2c(ccc3c(-c4cccc(P(=O)(c5ccccc5)c5ccccc5)c4)c4ccc5cc(CCC)ccc5c4nc32)c1
InChIInChI=1S/C45H38NOP/c1-3-12-31-20-24-39-33(28-31)22-26-41-43(42-27-23-34-29-32(13-4-2)21-25-40(34)45(42)46-44(39)41)35-14-11-19-38(30-35)48(47,36-15-7-5-8-16-36)37-17-9-6-10-18-37/h5-11,14-30H,3-4,12-13H2,1-2H3
InChIKeyXLVRRSOVAPDMOD-UHFFFAOYSA-N
XLogP10.91
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.78
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13-(3-diphenylphosphorylphenyl)-7,19-dipropyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene with MolForge

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Related Compounds

7-(3-diphenylphosphorylphenyl)benzo[c]acridine
CID 146203985
9-(3-diphenylphosphorylphenyl)acridine
CID 146204114
[4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]phenyl]-dimethyl-methylidene-λ5-phosphane;13-(3-dimethylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 161177143
1-diphenylphosphoryl-3-(3-diphenylphosphorylphenyl)benzene
CID 88865103
9-[3-(4-diphenylphosphorylphenyl)-5-phenylphenyl]anthracene;9-[4-[3-(3-diphenylphosphorylphenyl)phenyl]phenyl]anthracene
CID 164967366
13-[3-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 134445662
[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]-diphenylphosphane
CID 123786527
1-phenyl-3-propylbenzene
CID 4110465
1-fluoro-7-propylphenanthrene
CID 141032936
9-(3-dipropylphosphorylphenyl)-10-naphthalen-2-ylanthracene
CID 129164017
8-(3-diphenylphosphorylphenyl)-14,14-dimethylpentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 130264661
12-[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[4-(4-diphenylphosphorylphenyl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 160888250

Frequently Asked Questions

What is the IUPAC name of 13-(3-diphenylphosphorylphenyl)-7,19-dipropyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene?
The IUPAC name of 13-(3-diphenylphosphorylphenyl)-7,19-dipropyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene (CID 162779791) is 13-(3-diphenylphosphorylphenyl)-7,19-dipropyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene.
What is the SMILES notation for 13-(3-diphenylphosphorylphenyl)-7,19-dipropyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene?
The canonical SMILES for 13-(3-diphenylphosphorylphenyl)-7,19-dipropyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene is CCCc1ccc2c(ccc3c(-c4cccc(P(=O)(c5ccccc5)c5ccccc5)c4)c4ccc5cc(CCC)ccc5c4nc32)c1.
What is the InChIKey of 13-(3-diphenylphosphorylphenyl)-7,19-dipropyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene?
The InChIKey is XLVRRSOVAPDMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38NOP/c1-3-12-31-20-24-39-33(28-31)22-26-41-43(42-27-23-34-29-32(13-4-2)21-25-40(34)45(42)46-44(39)41)35-14-11-19-38(30-35)48(47,36-15-7-5-8-16-36)37-17-9-6-10-18-37/h5-11,14-30H,3-4,12-13H2,1-2H3.
What are the key properties of 13-(3-diphenylphosphorylphenyl)-7,19-dipropyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene?
13-(3-diphenylphosphorylphenyl)-7,19-dipropyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene has a molecular weight of 639.78 g/mol, XLogP of 10.91, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3-diphenylphosphorylphenyl)-7,19-dipropyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene is sourced from PubChem (CID 162779791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).