24-[naphthalen-2-yl(phenyl)phosphoryl]-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaene

C39H25N2OP — CID 134336637

IUPAC24-[naphthalen-2-yl(phenyl)phosphoryl]-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaene
SMILESO=P(c1ccccc1)(c1ccc2ccccc2c1)c1cccc2ccc3c4ccccc4c4nc5ccccc5n4c3c12
InChIInChI=1S/C39H25N2OP/c42-43(29-14-2-1-3-15-29,30-23-21-26-11-4-5-12-28(26)25-30)36-20-10-13-27-22-24-32-31-16-6-7-17-33(31)39-40-34-18-8-9-19-35(34)41(39)38(32)37(27)36/h1-25H
InChIKeyAFUBSIJTBUGQAG-UHFFFAOYSA-N
MW568.62 g/mol
LogP8.74
Rot. Bonds3

About 24-[naphthalen-2-yl(phenyl)phosphoryl]-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaene

24-[naphthalen-2-yl(phenyl)phosphoryl]-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaene (PubChem CID 134336637) has the molecular formula C39H25N2OP and a molecular weight of 568.62 g/mol. Its IUPAC name is 24-[naphthalen-2-yl(phenyl)phosphoryl]-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaene.

Molecular Properties

Compound Name24-[naphthalen-2-yl(phenyl)phosphoryl]-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaene
PubChem CID134336637
Molecular FormulaC39H25N2OP
Molecular Weight568.62 g/mol
Exact Mass568.17
IUPAC Name24-[naphthalen-2-yl(phenyl)phosphoryl]-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaene
SMILESO=P(c1ccccc1)(c1ccc2ccccc2c1)c1cccc2ccc3c4ccccc4c4nc5ccccc5n4c3c12
InChIInChI=1S/C39H25N2OP/c42-43(29-14-2-1-3-15-29,30-23-21-26-11-4-5-12-28(26)25-30)36-20-10-13-27-22-24-32-31-16-6-7-17-33(31)39-40-34-18-8-9-19-35(34)41(39)38(32)37(27)36/h1-25H
InChIKeyAFUBSIJTBUGQAG-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_3', 'substructure': 'N/A'}

Analyze 24-[naphthalen-2-yl(phenyl)phosphoryl]-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaene with MolForge

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Related Compounds

15-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene
CID 134336576
15-[phenanthren-2-yl(phenyl)phosphoryl]-3,10,18-triazahexacyclo[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 134336697
13-[6-[naphthalen-1-yl(phenyl)phosphoryl]naphthalen-2-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 134453866
4-(5-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 158866221
4-(8-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 134309368
6,17-bis(diphenylphosphoryl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
CID 134336465
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
11-dinaphthalen-1-ylphosphoryl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 134309363
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
5-(8-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;10-(8-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;11-(8-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 159170801
10,16-bis(diphenylphosphoryl)-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
CID 134336476
4-dinaphthalen-1-ylphosphoryl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 134309369

Frequently Asked Questions

What is the IUPAC name of 24-[naphthalen-2-yl(phenyl)phosphoryl]-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaene?
The IUPAC name of 24-[naphthalen-2-yl(phenyl)phosphoryl]-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaene (CID 134336637) is 24-[naphthalen-2-yl(phenyl)phosphoryl]-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaene.
What is the SMILES notation for 24-[naphthalen-2-yl(phenyl)phosphoryl]-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaene?
The canonical SMILES for 24-[naphthalen-2-yl(phenyl)phosphoryl]-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaene is O=P(c1ccccc1)(c1ccc2ccccc2c1)c1cccc2ccc3c4ccccc4c4nc5ccccc5n4c3c12.
What is the InChIKey of 24-[naphthalen-2-yl(phenyl)phosphoryl]-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaene?
The InChIKey is AFUBSIJTBUGQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N2OP/c42-43(29-14-2-1-3-15-29,30-23-21-26-11-4-5-12-28(26)25-30)36-20-10-13-27-22-24-32-31-16-6-7-17-33(31)39-40-34-18-8-9-19-35(34)41(39)38(32)37(27)36/h1-25H.
What are the key properties of 24-[naphthalen-2-yl(phenyl)phosphoryl]-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaene?
24-[naphthalen-2-yl(phenyl)phosphoryl]-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaene 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 24-[naphthalen-2-yl(phenyl)phosphoryl]-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaene is sourced from PubChem (CID 134336637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).