7-isoquinolin-4-yl-14-[6-[naphthalen-2-yl(pyridin-4-yl)phosphoryl]naphthalen-2-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11(16),12,14,17,19,21,23-dodecaene

C57H35N4OP — CID 134453935

About 7-isoquinolin-4-yl-14-[6-[naphthalen-2-yl(pyridin-4-yl)phosphoryl]naphthalen-2-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11(16),12,14,17,19,21,23-dodecaene

7-isoquinolin-4-yl-14-[6-[naphthalen-2-yl(pyridin-4-yl)phosphoryl]naphthalen-2-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11(16),12,14,17,19,21,23-dodecaene (PubChem CID 134453935) has the molecular formula C57H35N4OP and a molecular weight of 822.91 g/mol. Its IUPAC name is 7-isoquinolin-4-yl-14-[6-[naphthalen-2-yl(pyridin-4-yl)phosphoryl]naphthalen-2-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11(16),12,14,17,19,21,23-dodecaene.

Molecular Properties

• Compound Name: 7-isoquinolin-4-yl-14-[6-[naphthalen-2-yl(pyridin-4-yl)phosphoryl]naphthalen-2-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11(16),12,14,17,19,21,23-dodecaene
• PubChem CID: 134453935
• Molecular Formula: C57H35N4OP
• Molecular Weight: 822.91 g/mol
• Exact Mass: 822.25
• IUPAC Name: 7-isoquinolin-4-yl-14-[6-[naphthalen-2-yl(pyridin-4-yl)phosphoryl]naphthalen-2-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11(16),12,14,17,19,21,23-dodecaene
• SMILES: O=P(c1ccncc1)(c1ccc2ccccc2c1)c1ccc2cc(-c3ccc4c(c3)c3cc5ccccc5cc3c3nc5ccc(-c6cncc7ccccc67)cc5n43)ccc2c1
• InChI: InChI=1S/C57H35N4OP/c62-63(46-23-25-58-26-24-46,47-19-15-36-7-1-2-8-37(36)28-47)48-20-16-41-27-40(13-14-42(41)29-48)43-18-22-55-51(31-43)50-30-38-9-3-4-10-39(38)32-52(50)57-60-54-21-17-44(33-56(54)61(55)57)53-35-59-34-45-11-5-6-12-49(45)53/h1-35H
• InChIKey: XMDITMZFRXMPOD-UHFFFAOYSA-N
• XLogP: 13.17
• TPSA: 60.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.91
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 7-isoquinolin-4-yl-14-[6-[naphthalen-2-yl(pyridin-4-yl)phosphoryl]naphthalen-2-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11(16),12,14,17,19,21,23-dodecaene?

The IUPAC name of 7-isoquinolin-4-yl-14-[6-[naphthalen-2-yl(pyridin-4-yl)phosphoryl]naphthalen-2-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11(16),12,14,17,19,21,23-dodecaene (CID 134453935) is 7-isoquinolin-4-yl-14-[6-[naphthalen-2-yl(pyridin-4-yl)phosphoryl]naphthalen-2-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11(16),12,14,17,19,21,23-dodecaene.

What is the SMILES notation for 7-isoquinolin-4-yl-14-[6-[naphthalen-2-yl(pyridin-4-yl)phosphoryl]naphthalen-2-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11(16),12,14,17,19,21,23-dodecaene?

The canonical SMILES for 7-isoquinolin-4-yl-14-[6-[naphthalen-2-yl(pyridin-4-yl)phosphoryl]naphthalen-2-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11(16),12,14,17,19,21,23-dodecaene is O=P(c1ccncc1)(c1ccc2ccccc2c1)c1ccc2cc(-c3ccc4c(c3)c3cc5ccccc5cc3c3nc5ccc(-c6cncc7ccccc67)cc5n43)ccc2c1.

What is the InChIKey of 7-isoquinolin-4-yl-14-[6-[naphthalen-2-yl(pyridin-4-yl)phosphoryl]naphthalen-2-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11(16),12,14,17,19,21,23-dodecaene?

The InChIKey is XMDITMZFRXMPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N4OP/c62-63(46-23-25-58-26-24-46,47-19-15-36-7-1-2-8-37(36)28-47)48-20-16-41-27-40(13-14-42(41)29-48)43-18-22-55-51(31-43)50-30-38-9-3-4-10-39(38)32-52(50)57-60-54-21-17-44(33-56(54)61(55)57)53-35-59-34-45-11-5-6-12-49(45)53/h1-35H.

What are the key properties of 7-isoquinolin-4-yl-14-[6-[naphthalen-2-yl(pyridin-4-yl)phosphoryl]naphthalen-2-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11(16),12,14,17,19,21,23-dodecaene?

7-isoquinolin-4-yl-14-[6-[naphthalen-2-yl(pyridin-4-yl)phosphoryl]naphthalen-2-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11(16),12,14,17,19,21,23-dodecaene has a molecular weight of 822.91 g/mol, XLogP of 13.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-isoquinolin-4-yl-14-[6-[naphthalen-2-yl(pyridin-4-yl)phosphoryl]naphthalen-2-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11(16),12,14,17,19,21,23-dodecaene is sourced from PubChem (CID 134453935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).