14-diphenylphosphoryl-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12(17),13,15,18,21,23,25,27-tetradecaene

C39H25N2OP — CID 134336591

IUPAC14-diphenylphosphoryl-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12(17),13,15,18,21,23,25,27-tetradecaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2ccc3c4cc5ccccc5cc4n4c5ccccc5nc4c3c2c1
InChIInChI=1S/C39H25N2OP/c42-43(29-13-3-1-4-14-29,30-15-5-2-6-16-30)31-21-19-26-20-22-32-34-23-27-11-7-8-12-28(27)24-37(34)41-36-18-10-9-17-35(36)40-39(41)38(32)33(26)25-31/h1-25H
InChIKeyJXESYJDOAZZTPS-UHFFFAOYSA-N
MW568.62 g/mol
LogP8.74
Rot. Bonds3

About 14-diphenylphosphoryl-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12(17),13,15,18,21,23,25,27-tetradecaene

14-diphenylphosphoryl-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12(17),13,15,18,21,23,25,27-tetradecaene (PubChem CID 134336591) has the molecular formula C39H25N2OP and a molecular weight of 568.62 g/mol. Its IUPAC name is 14-diphenylphosphoryl-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12(17),13,15,18,21,23,25,27-tetradecaene.

Molecular Properties

Compound Name14-diphenylphosphoryl-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12(17),13,15,18,21,23,25,27-tetradecaene
PubChem CID134336591
Molecular FormulaC39H25N2OP
Molecular Weight568.62 g/mol
Exact Mass568.17
IUPAC Name14-diphenylphosphoryl-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12(17),13,15,18,21,23,25,27-tetradecaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2ccc3c4cc5ccccc5cc4n4c5ccccc5nc4c3c2c1
InChIInChI=1S/C39H25N2OP/c42-43(29-13-3-1-4-14-29,30-15-5-2-6-16-30)31-21-19-26-20-22-32-34-23-27-11-7-8-12-28(27)24-37(34)41-36-18-10-9-17-35(36)40-39(41)38(32)33(26)25-31/h1-25H
InChIKeyJXESYJDOAZZTPS-UHFFFAOYSA-N
XLogP8.74
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.62
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 14-diphenylphosphoryl-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12(17),13,15,18,21,23,25,27-tetradecaene with MolForge

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Related Compounds

13-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 134453877
6-dinaphthalen-2-ylphosphoryl-13-[naphthalen-2-yl(phenyl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene
CID 134336805
6-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11,13,15,18,20,22,24-dodecaene
CID 134336545
2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl-diphenyl-sulfanylidene-λ5-phosphane
CID 134341846
13-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
CID 134453891
[6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-diphenyl-sulfanylidene-λ5-phosphane
CID 134453966
[6-[naphthalen-2-yl(phenyl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]-diphenyl-sulfanylidene-λ5-phosphane
CID 134336798
13-diphenylphosphoryl-21-phenyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 134336789
4,11-bis(diphenylphosphoryl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;17-diphenylphosphoryl-11-(4-diphenylphosphorylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene;11-diphenylphosphoryl-5-[naphthalen-2-yl(phenyl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 159309097
14-[naphthalen-1-yl(naphthalen-2-yl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;12-[naphthalen-2-yl(phenyl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;13-[phenanthren-2-yl(phenyl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;15-[phenyl-(4-phenylphenyl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 158423470
4-(6-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12,14,16,18,21,23,25,27-tetradecaene
CID 163934071
7-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene
CID 134336609

Frequently Asked Questions

What is the IUPAC name of 14-diphenylphosphoryl-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12(17),13,15,18,21,23,25,27-tetradecaene?
The IUPAC name of 14-diphenylphosphoryl-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12(17),13,15,18,21,23,25,27-tetradecaene (CID 134336591) is 14-diphenylphosphoryl-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12(17),13,15,18,21,23,25,27-tetradecaene.
What is the SMILES notation for 14-diphenylphosphoryl-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12(17),13,15,18,21,23,25,27-tetradecaene?
The canonical SMILES for 14-diphenylphosphoryl-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12(17),13,15,18,21,23,25,27-tetradecaene is O=P(c1ccccc1)(c1ccccc1)c1ccc2ccc3c4cc5ccccc5cc4n4c5ccccc5nc4c3c2c1.
What is the InChIKey of 14-diphenylphosphoryl-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12(17),13,15,18,21,23,25,27-tetradecaene?
The InChIKey is JXESYJDOAZZTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N2OP/c42-43(29-13-3-1-4-14-29,30-15-5-2-6-16-30)31-21-19-26-20-22-32-34-23-27-11-7-8-12-28(27)24-37(34)41-36-18-10-9-17-35(36)40-39(41)38(32)33(26)25-31/h1-25H.
What are the key properties of 14-diphenylphosphoryl-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12(17),13,15,18,21,23,25,27-tetradecaene?
14-diphenylphosphoryl-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12(17),13,15,18,21,23,25,27-tetradecaene has a molecular weight of 568.62 g/mol, XLogP of 8.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-diphenylphosphoryl-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12(17),13,15,18,21,23,25,27-tetradecaene is sourced from PubChem (CID 134336591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).