19-[carbazol-9-yl(pyridin-3-yl)phosphoryl]-5-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

C48H32N4O2P2 — CID 154586413

IUPAC19-[carbazol-9-yl(pyridin-3-yl)phosphoryl]-5-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
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2c(c1)c1ccccc1n1c3cccc(P(=O)(c4cccnc4)n4c5ccccc5c5ccccc54)c3nc21
InChIInChI=1S/C48H32N4O2P2/c53-55(33-15-3-1-4-16-33,34-17-5-2-6-18-34)35-28-29-40-41(31-35)39-22-7-10-23-42(39)51-45-26-13-27-46(47(45)50-48(40)51)56(54,36-19-14-30-49-32-36)52-43-24-11-8-20-37(43)38-21-9-12-25-44(38)52/h1-32H
InChIKeyDQRQXZKRHNQTAP-UHFFFAOYSA-N
MW758.76 g/mol
LogP9.71
Rot. Bonds6

About 19-[carbazol-9-yl(pyridin-3-yl)phosphoryl]-5-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

19-[carbazol-9-yl(pyridin-3-yl)phosphoryl]-5-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 (PubChem CID 154586413) has the molecular formula C48H32N4O2P2 and a molecular weight of 758.76 g/mol. Its IUPAC name is 19-[carbazol-9-yl(pyridin-3-yl)phosphoryl]-5-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.

Molecular Properties

Compound Name19-[carbazol-9-yl(pyridin-3-yl)phosphoryl]-5-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
PubChem CID154586413
Molecular FormulaC48H32N4O2P2
Molecular Weight758.76 g/mol
Exact Mass758.20
IUPAC Name19-[carbazol-9-yl(pyridin-3-yl)phosphoryl]-5-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
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2c(c1)c1ccccc1n1c3cccc(P(=O)(c4cccnc4)n4c5ccccc5c5ccccc54)c3nc21
InChIInChI=1S/C48H32N4O2P2/c53-55(33-15-3-1-4-16-33,34-17-5-2-6-18-34)35-28-29-40-41(31-35)39-22-7-10-23-42(39)51-45-26-13-27-46(47(45)50-48(40)51)56(54,36-19-14-30-49-32-36)52-43-24-11-8-20-37(43)38-21-9-12-25-44(38)52/h1-32H
InChIKeyDQRQXZKRHNQTAP-UHFFFAOYSA-N
XLogP9.71
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.76
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 19-[carbazol-9-yl(pyridin-3-yl)phosphoryl]-5-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?
The IUPAC name of 19-[carbazol-9-yl(pyridin-3-yl)phosphoryl]-5-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 154586413) is 19-[carbazol-9-yl(pyridin-3-yl)phosphoryl]-5-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.
What is the SMILES notation for 19-[carbazol-9-yl(pyridin-3-yl)phosphoryl]-5-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?
The canonical SMILES for 19-[carbazol-9-yl(pyridin-3-yl)phosphoryl]-5-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 is O=P(c1ccccc1)(c1ccccc1)c1ccc2c(c1)c1ccccc1n1c3cccc(P(=O)(c4cccnc4)n4c5ccccc5c5ccccc54)c3nc21.
What is the InChIKey of 19-[carbazol-9-yl(pyridin-3-yl)phosphoryl]-5-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?
The InChIKey is DQRQXZKRHNQTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N4O2P2/c53-55(33-15-3-1-4-16-33,34-17-5-2-6-18-34)35-28-29-40-41(31-35)39-22-7-10-23-42(39)51-45-26-13-27-46(47(45)50-48(40)51)56(54,36-19-14-30-49-32-36)52-43-24-11-8-20-37(43)38-21-9-12-25-44(38)52/h1-32H.
What are the key properties of 19-[carbazol-9-yl(pyridin-3-yl)phosphoryl]-5-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?
19-[carbazol-9-yl(pyridin-3-yl)phosphoryl]-5-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 has a molecular weight of 758.76 g/mol, XLogP of 9.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[carbazol-9-yl(pyridin-3-yl)phosphoryl]-5-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 is sourced from PubChem (CID 154586413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).