8-phenyl-19-aza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(15),2,4,6,9,11,13,16(21),17,19,22,24,26-tridecaene 8-oxide

C31H20NOP — CID 155451648

IUPAC8-phenyl-19-aza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(15),2,4,6,9,11,13,16(21),17,19,22,24,26-tridecaene 8-oxide
SMILESO=P1(c2ccccc2)c2ccccc2-c2c(c3ccncc3c3ccccc23)-c2ccccc21
InChIInChI=1S/C31H20NOP/c33-34(21-10-2-1-3-11-21)28-16-8-6-14-25(28)30-23-13-5-4-12-22(23)27-20-32-19-18-24(27)31(30)26-15-7-9-17-29(26)34/h1-20H
InChIKeyDTUIPRZCUOCWIA-UHFFFAOYSA-N
MW453.48 g/mol
LogP6.67
Rot. Bonds1

About 8-phenyl-19-aza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(15),2,4,6,9,11,13,16(21),17,19,22,24,26-tridecaene 8-oxide

8-phenyl-19-aza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(15),2,4,6,9,11,13,16(21),17,19,22,24,26-tridecaene 8-oxide (PubChem CID 155451648) has the molecular formula C31H20NOP and a molecular weight of 453.48 g/mol. Its IUPAC name is 8-phenyl-19-aza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(15),2,4,6,9,11,13,16(21),17,19,22,24,26-tridecaene 8-oxide.

Molecular Properties

Compound Name8-phenyl-19-aza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(15),2,4,6,9,11,13,16(21),17,19,22,24,26-tridecaene 8-oxide
PubChem CID155451648
Molecular FormulaC31H20NOP
Molecular Weight453.48 g/mol
Exact Mass453.13
IUPAC Name8-phenyl-19-aza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(15),2,4,6,9,11,13,16(21),17,19,22,24,26-tridecaene 8-oxide
SMILESO=P1(c2ccccc2)c2ccccc2-c2c(c3ccncc3c3ccccc23)-c2ccccc21
InChIInChI=1S/C31H20NOP/c33-34(21-10-2-1-3-11-21)28-16-8-6-14-25(28)30-23-13-5-4-12-22(23)27-20-32-19-18-24(27)31(30)26-15-7-9-17-29(26)34/h1-20H
InChIKeyDTUIPRZCUOCWIA-UHFFFAOYSA-N
XLogP6.67
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.48
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-phenyl-19-aza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(15),2,4,6,9,11,13,16(21),17,19,22,24,26-tridecaene 8-oxide with MolForge

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Related Compounds

8-phenyl-18,25-diaza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(27),2,4,6,9,11,13,15,17,19,21,23,25-tridecaene 8-oxide
CID 155451755
8-phenyl-8-sulfanylidene-19,24-diaza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(15),2,4,6,9,11,13,16(21),17,19,22(27),23,25-tridecaene
CID 155451751
10-chloro-21-phenyl-21λ5-phosphapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene 21-oxide
CID 177433612
10-phenyl-5-(4-pyrido[3,4-b]indol-9-ylphenyl)phenophosphazinine 10-oxide
CID 130260325
10-phenyl-2-(10-pyridin-3-ylanthracen-9-yl)phenoxaphosphinine 10-oxide
CID 130355985
5-[3,5-bis(pyrido[3,4-b]indol-9-yl)phenyl]-10-phenylphenophosphazinine 10-oxide
CID 130260596
(9R)-9-phenylphosphindolo[2,3-b]pyridine 9-oxide
CID 139135915
5,10-bis[4-(5-phenylbenzo[g]isoquinolin-10-yl)phenyl]benzo[g]isoquinoline
CID 59183593
4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene
CID 146641531
18-phenyl-18λ5-phosphahexacyclo[17.8.0.02,11.03,8.012,17.020,25]heptacosa-1(19),2(11),3,5,7,9,12,14,16,20,22,24,26-tridecaene 18-oxide
CID 139401149
5-[3-[3,5-bis(pyrido[3,4-b]indol-9-yl)phenyl]phenyl]-10-phenylphenophosphazinine 10-oxide
CID 130260294
5-[3-[3,5-bis(pyrido[4,3-b]indol-5-yl)phenyl]phenyl]-10-phenylphenophosphazinine 10-oxide
CID 130260300

Frequently Asked Questions

What is the IUPAC name of 8-phenyl-19-aza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(15),2,4,6,9,11,13,16(21),17,19,22,24,26-tridecaene 8-oxide?
The IUPAC name of 8-phenyl-19-aza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(15),2,4,6,9,11,13,16(21),17,19,22,24,26-tridecaene 8-oxide (CID 155451648) is 8-phenyl-19-aza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(15),2,4,6,9,11,13,16(21),17,19,22,24,26-tridecaene 8-oxide.
What is the SMILES notation for 8-phenyl-19-aza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(15),2,4,6,9,11,13,16(21),17,19,22,24,26-tridecaene 8-oxide?
The canonical SMILES for 8-phenyl-19-aza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(15),2,4,6,9,11,13,16(21),17,19,22,24,26-tridecaene 8-oxide is O=P1(c2ccccc2)c2ccccc2-c2c(c3ccncc3c3ccccc23)-c2ccccc21.
What is the InChIKey of 8-phenyl-19-aza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(15),2,4,6,9,11,13,16(21),17,19,22,24,26-tridecaene 8-oxide?
The InChIKey is DTUIPRZCUOCWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20NOP/c33-34(21-10-2-1-3-11-21)28-16-8-6-14-25(28)30-23-13-5-4-12-22(23)27-20-32-19-18-24(27)31(30)26-15-7-9-17-29(26)34/h1-20H.
What are the key properties of 8-phenyl-19-aza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(15),2,4,6,9,11,13,16(21),17,19,22,24,26-tridecaene 8-oxide?
8-phenyl-19-aza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(15),2,4,6,9,11,13,16(21),17,19,22,24,26-tridecaene 8-oxide has a molecular weight of 453.48 g/mol, XLogP of 6.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-19-aza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(15),2,4,6,9,11,13,16(21),17,19,22,24,26-tridecaene 8-oxide is sourced from PubChem (CID 155451648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).