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

C49H31N2OP — CID 134453866

About 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

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 (PubChem CID 134453866) has the molecular formula C49H31N2OP and a molecular weight of 694.77 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 134453866
• Molecular Formula: C49H31N2OP
• Molecular Weight: 694.77 g/mol
• Exact Mass: 694.22
• IUPAC Name: 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
• SMILES: O=P(c1ccccc1)(c1ccc2cc(-c3ccc4c5c6ccccc6ccc5c5nc6ccccc6n5c4c3)ccc2c1)c1cccc2ccccc12
• InChI: InChI=1S/C49H31N2OP/c52-53(38-14-2-1-3-15-38,47-20-10-13-32-11-4-6-16-40(32)47)39-26-23-35-29-34(21-22-36(35)30-39)37-25-27-42-46(31-37)51-45-19-9-8-18-44(45)50-49(51)43-28-24-33-12-5-7-17-41(33)48(42)43/h1-31H
• InChIKey: GBTPCWSNFWWPII-UHFFFAOYSA-N
• XLogP: 11.56
• TPSA: 34.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.77
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=P(c1ccccc1)(c1ccc2cc(-c3ccc4c5c6ccccc6ccc5c5nc6ccccc6n5c4c3)ccc2c1)c1cccc2ccccc12.

What is the InChIKey of 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?

The InChIKey is GBTPCWSNFWWPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N2OP/c52-53(38-14-2-1-3-15-38,47-20-10-13-32-11-4-6-16-40(32)47)39-26-23-35-29-34(21-22-36(35)30-39)37-25-27-42-46(31-37)51-45-19-9-8-18-44(45)50-49(51)43-28-24-33-12-5-7-17-41(33)48(42)43/h1-31H.

What are the key properties of 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?

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 has a molecular weight of 694.77 g/mol, XLogP of 11.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 134453866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).