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

C30H19N2PS — CID 155451751

IUPAC8-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
SMILESS=P1(c2ccccc2)c2ccccc2-c2c(c3ccncc3c3cnccc23)-c2ccccc21
InChIInChI=1S/C30H19N2PS/c34-33(20-8-2-1-3-9-20)27-12-6-4-10-23(27)29-21-14-16-31-18-25(21)26-19-32-17-15-22(26)30(29)24-11-5-7-13-28(24)33/h1-19H
InChIKeyUZLBAEONSAZMJZ-UHFFFAOYSA-N
MW470.54 g/mol
LogP6.19
Rot. Bonds1

About 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

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 (PubChem CID 155451751) has the molecular formula C30H19N2PS and a molecular weight of 470.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID155451751
Molecular FormulaC30H19N2PS
Molecular Weight470.54 g/mol
Exact Mass470.10
IUPAC Name8-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
SMILESS=P1(c2ccccc2)c2ccccc2-c2c(c3ccncc3c3cnccc23)-c2ccccc21
InChIInChI=1S/C30H19N2PS/c34-33(20-8-2-1-3-9-20)27-12-6-4-10-23(27)29-21-14-16-31-18-25(21)26-19-32-17-15-22(26)30(29)24-11-5-7-13-28(24)33/h1-19H
InChIKeyUZLBAEONSAZMJZ-UHFFFAOYSA-N
XLogP6.19
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 56.19
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is S=P1(c2ccccc2)c2ccccc2-c2c(c3ccncc3c3cnccc23)-c2ccccc21.
What is the InChIKey of 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?
The InChIKey is UZLBAEONSAZMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N2PS/c34-33(20-8-2-1-3-9-20)27-12-6-4-10-23(27)29-21-14-16-31-18-25(21)26-19-32-17-15-22(26)30(29)24-11-5-7-13-28(24)33/h1-19H.
What are the key properties of 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?
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 has a molecular weight of 470.54 g/mol, XLogP of 6.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155451751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).