5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)benzo[b]phosphindole 5-oxide

C31H19N2OP — CID 134337002

IUPAC5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)benzo[b]phosphindole 5-oxide
SMILESO=P1(c2ccc3c(c2)nc2c4ccccc4c4ccccc4n32)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H19N2OP/c34-35(29-15-7-4-11-23(29)24-12-5-8-16-30(24)35)20-17-18-28-26(19-20)32-31-25-13-2-1-9-21(25)22-10-3-6-14-27(22)33(28)31/h1-19H
InChIKeyOSVZJZHIDPSZQZ-UHFFFAOYSA-N
MW466.48 g/mol
LogP6.41
Rot. Bonds1

About 5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)benzo[b]phosphindole 5-oxide

5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)benzo[b]phosphindole 5-oxide (PubChem CID 134337002) has the molecular formula C31H19N2OP and a molecular weight of 466.48 g/mol. Its IUPAC name is 5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)benzo[b]phosphindole 5-oxide.

Molecular Properties

Compound Name5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)benzo[b]phosphindole 5-oxide
PubChem CID134337002
Molecular FormulaC31H19N2OP
Molecular Weight466.48 g/mol
Exact Mass466.12
IUPAC Name5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)benzo[b]phosphindole 5-oxide
SMILESO=P1(c2ccc3c(c2)nc2c4ccccc4c4ccccc4n32)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H19N2OP/c34-35(29-15-7-4-11-23(29)24-12-5-8-16-30(24)35)20-17-18-28-26(19-20)32-31-25-13-2-1-9-21(25)22-10-3-6-14-27(22)33(28)31/h1-19H
InChIKeyOSVZJZHIDPSZQZ-UHFFFAOYSA-N
XLogP6.41
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.48
LogP ≤ 56.41
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 5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)benzo[b]phosphindole 5-oxide with MolForge

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Related Compounds

5-(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-dodecaen-22-yl)benzo[b]phosphindole 5-oxide
CID 134336834
18-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
CID 58038042
10-[4-(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-decaen-10-yl)naphthalen-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 58281870
18-(4-diphenylphosphorylnaphthalen-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
CID 163753673
10-naphthalen-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 58038272
5-[3-(3-carbazol-9-ylphenoxy)phenyl]benzo[b]phosphindole 5-oxide
CID 140680733
11-phenanthren-9-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 58037741
5,7-bis(9-phenylcarbazol-3-yl)phosphindolo[2,3-b]carbazole 7-oxide
CID 89472173
CID 158880912
CID 158880912
11-bromo-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 90432258
10-(10-phenylanthracen-9-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 58037532
10-[6-(6-naphthalen-2-ylnaphthalen-2-yl)naphthalen-2-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 58037984

Frequently Asked Questions

What is the IUPAC name of 5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)benzo[b]phosphindole 5-oxide?
The IUPAC name of 5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)benzo[b]phosphindole 5-oxide (CID 134337002) is 5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)benzo[b]phosphindole 5-oxide.
What is the SMILES notation for 5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)benzo[b]phosphindole 5-oxide?
The canonical SMILES for 5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)benzo[b]phosphindole 5-oxide is O=P1(c2ccc3c(c2)nc2c4ccccc4c4ccccc4n32)c2ccccc2-c2ccccc21.
What is the InChIKey of 5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)benzo[b]phosphindole 5-oxide?
The InChIKey is OSVZJZHIDPSZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N2OP/c34-35(29-15-7-4-11-23(29)24-12-5-8-16-30(24)35)20-17-18-28-26(19-20)32-31-25-13-2-1-9-21(25)22-10-3-6-14-27(22)33(28)31/h1-19H.
What are the key properties of 5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)benzo[b]phosphindole 5-oxide?
5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)benzo[b]phosphindole 5-oxide has a molecular weight of 466.48 g/mol, XLogP of 6.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)benzo[b]phosphindole 5-oxide is sourced from PubChem (CID 134337002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).