5,11,17-trimethyl-8,14-bis(2-methylphenyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide

C35H31NO2P2 — CID 139428898

IUPAC5,11,17-trimethyl-8,14-bis(2-methylphenyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide
SMILESCc1ccc2c(c1)P(=O)(c1ccccc1C)c1cc(C)cc3c1N2c1ccc(C)cc1P3(=O)c1ccccc1C
InChIInChI=1S/C35H31NO2P2/c1-22-14-16-27-31(18-22)39(37,29-12-8-6-10-25(29)4)33-20-24(3)21-34-35(33)36(27)28-17-15-23(2)19-32(28)40(34,38)30-13-9-7-11-26(30)5/h6-21H,1-5H3
InChIKeyPGBJHYIPPBDPCO-UHFFFAOYSA-N
MW559.59 g/mol
LogP6.60
Rot. Bonds2

About 5,11,17-trimethyl-8,14-bis(2-methylphenyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide

5,11,17-trimethyl-8,14-bis(2-methylphenyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide (PubChem CID 139428898) has the molecular formula C35H31NO2P2 and a molecular weight of 559.59 g/mol. Its IUPAC name is 5,11,17-trimethyl-8,14-bis(2-methylphenyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide.

Molecular Properties

Compound Name5,11,17-trimethyl-8,14-bis(2-methylphenyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide
PubChem CID139428898
Molecular FormulaC35H31NO2P2
Molecular Weight559.59 g/mol
Exact Mass559.18
IUPAC Name5,11,17-trimethyl-8,14-bis(2-methylphenyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide
SMILESCc1ccc2c(c1)P(=O)(c1ccccc1C)c1cc(C)cc3c1N2c1ccc(C)cc1P3(=O)c1ccccc1C
InChIInChI=1S/C35H31NO2P2/c1-22-14-16-27-31(18-22)39(37,29-12-8-6-10-25(29)4)33-20-24(3)21-34-35(33)36(27)28-17-15-23(2)19-32(28)40(34,38)30-13-9-7-11-26(30)5/h6-21H,1-5H3
InChIKeyPGBJHYIPPBDPCO-UHFFFAOYSA-N
XLogP6.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.59
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,11,17-trimethyl-8,14-bis(2-methylphenyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11,17-trimethyl-8,14-bis(2-methylphenyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide?
The IUPAC name of 5,11,17-trimethyl-8,14-bis(2-methylphenyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide (CID 139428898) is 5,11,17-trimethyl-8,14-bis(2-methylphenyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide.
What is the SMILES notation for 5,11,17-trimethyl-8,14-bis(2-methylphenyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide?
The canonical SMILES for 5,11,17-trimethyl-8,14-bis(2-methylphenyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide is Cc1ccc2c(c1)P(=O)(c1ccccc1C)c1cc(C)cc3c1N2c1ccc(C)cc1P3(=O)c1ccccc1C.
What is the InChIKey of 5,11,17-trimethyl-8,14-bis(2-methylphenyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide?
The InChIKey is PGBJHYIPPBDPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31NO2P2/c1-22-14-16-27-31(18-22)39(37,29-12-8-6-10-25(29)4)33-20-24(3)21-34-35(33)36(27)28-17-15-23(2)19-32(28)40(34,38)30-13-9-7-11-26(30)5/h6-21H,1-5H3.
What are the key properties of 5,11,17-trimethyl-8,14-bis(2-methylphenyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide?
5,11,17-trimethyl-8,14-bis(2-methylphenyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide has a molecular weight of 559.59 g/mol, XLogP of 6.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17-trimethyl-8,14-bis(2-methylphenyl)-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide is sourced from PubChem (CID 139428898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).