12-phenyl-28,31-diaza-12λ5-phosphaoctacyclo[21.12.0.02,11.03,8.013,22.016,21.024,29.030,35]pentatriaconta-1(35),2(11),3,5,7,9,13(22),14,16,18,20,23,25,27,29,31,33-heptadecaene 12-oxide

C38H23N2OP — CID 155451744

IUPAC12-phenyl-28,31-diaza-12λ5-phosphaoctacyclo[21.12.0.02,11.03,8.013,22.016,21.024,29.030,35]pentatriaconta-1(35),2(11),3,5,7,9,13(22),14,16,18,20,23,25,27,29,31,33-heptadecaene 12-oxide
SMILESO=P1(c2ccccc2)c2ccc3ccccc3c2-c2c(c3cccnc3c3ncccc23)-c2c1ccc1ccccc21
InChIInChI=1S/C38H23N2OP/c41-42(26-12-2-1-3-13-26)31-20-18-24-10-4-6-14-27(24)33(31)35-29-16-8-22-39-37(29)38-30(17-9-23-40-38)36(35)34-28-15-7-5-11-25(28)19-21-32(34)42/h1-23H
InChIKeyHDPAGXAEDIMIMG-UHFFFAOYSA-N
MW554.59 g/mol
LogP8.38
Rot. Bonds1

About 12-phenyl-28,31-diaza-12λ5-phosphaoctacyclo[21.12.0.02,11.03,8.013,22.016,21.024,29.030,35]pentatriaconta-1(35),2(11),3,5,7,9,13(22),14,16,18,20,23,25,27,29,31,33-heptadecaene 12-oxide

12-phenyl-28,31-diaza-12λ5-phosphaoctacyclo[21.12.0.02,11.03,8.013,22.016,21.024,29.030,35]pentatriaconta-1(35),2(11),3,5,7,9,13(22),14,16,18,20,23,25,27,29,31,33-heptadecaene 12-oxide (PubChem CID 155451744) has the molecular formula C38H23N2OP and a molecular weight of 554.59 g/mol. Its IUPAC name is 12-phenyl-28,31-diaza-12λ5-phosphaoctacyclo[21.12.0.02,11.03,8.013,22.016,21.024,29.030,35]pentatriaconta-1(35),2(11),3,5,7,9,13(22),14,16,18,20,23,25,27,29,31,33-heptadecaene 12-oxide.

Molecular Properties

Compound Name12-phenyl-28,31-diaza-12λ5-phosphaoctacyclo[21.12.0.02,11.03,8.013,22.016,21.024,29.030,35]pentatriaconta-1(35),2(11),3,5,7,9,13(22),14,16,18,20,23,25,27,29,31,33-heptadecaene 12-oxide
PubChem CID155451744
Molecular FormulaC38H23N2OP
Molecular Weight554.59 g/mol
Exact Mass554.15
IUPAC Name12-phenyl-28,31-diaza-12λ5-phosphaoctacyclo[21.12.0.02,11.03,8.013,22.016,21.024,29.030,35]pentatriaconta-1(35),2(11),3,5,7,9,13(22),14,16,18,20,23,25,27,29,31,33-heptadecaene 12-oxide
SMILESO=P1(c2ccccc2)c2ccc3ccccc3c2-c2c(c3cccnc3c3ncccc23)-c2c1ccc1ccccc21
InChIInChI=1S/C38H23N2OP/c41-42(26-12-2-1-3-13-26)31-20-18-24-10-4-6-14-27(24)33(31)35-29-16-8-22-39-37(29)38-30(17-9-23-40-38)36(35)34-28-15-7-5-11-25(28)19-21-32(34)42/h1-23H
InChIKeyHDPAGXAEDIMIMG-UHFFFAOYSA-N
XLogP8.38
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.59
LogP ≤ 58.38
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 12-phenyl-28,31-diaza-12λ5-phosphaoctacyclo[21.12.0.02,11.03,8.013,22.016,21.024,29.030,35]pentatriaconta-1(35),2(11),3,5,7,9,13(22),14,16,18,20,23,25,27,29,31,33-heptadecaene 12-oxide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 12-phenyl-28,31-diaza-12λ5-phosphaoctacyclo[21.12.0.02,11.03,8.013,22.016,21.024,29.030,35]pentatriaconta-1(35),2(11),3,5,7,9,13(22),14,16,18,20,23,25,27,29,31,33-heptadecaene 12-oxide?
The IUPAC name of 12-phenyl-28,31-diaza-12λ5-phosphaoctacyclo[21.12.0.02,11.03,8.013,22.016,21.024,29.030,35]pentatriaconta-1(35),2(11),3,5,7,9,13(22),14,16,18,20,23,25,27,29,31,33-heptadecaene 12-oxide (CID 155451744) is 12-phenyl-28,31-diaza-12λ5-phosphaoctacyclo[21.12.0.02,11.03,8.013,22.016,21.024,29.030,35]pentatriaconta-1(35),2(11),3,5,7,9,13(22),14,16,18,20,23,25,27,29,31,33-heptadecaene 12-oxide.
What is the SMILES notation for 12-phenyl-28,31-diaza-12λ5-phosphaoctacyclo[21.12.0.02,11.03,8.013,22.016,21.024,29.030,35]pentatriaconta-1(35),2(11),3,5,7,9,13(22),14,16,18,20,23,25,27,29,31,33-heptadecaene 12-oxide?
The canonical SMILES for 12-phenyl-28,31-diaza-12λ5-phosphaoctacyclo[21.12.0.02,11.03,8.013,22.016,21.024,29.030,35]pentatriaconta-1(35),2(11),3,5,7,9,13(22),14,16,18,20,23,25,27,29,31,33-heptadecaene 12-oxide is O=P1(c2ccccc2)c2ccc3ccccc3c2-c2c(c3cccnc3c3ncccc23)-c2c1ccc1ccccc21.
What is the InChIKey of 12-phenyl-28,31-diaza-12λ5-phosphaoctacyclo[21.12.0.02,11.03,8.013,22.016,21.024,29.030,35]pentatriaconta-1(35),2(11),3,5,7,9,13(22),14,16,18,20,23,25,27,29,31,33-heptadecaene 12-oxide?
The InChIKey is HDPAGXAEDIMIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N2OP/c41-42(26-12-2-1-3-13-26)31-20-18-24-10-4-6-14-27(24)33(31)35-29-16-8-22-39-37(29)38-30(17-9-23-40-38)36(35)34-28-15-7-5-11-25(28)19-21-32(34)42/h1-23H.
What are the key properties of 12-phenyl-28,31-diaza-12λ5-phosphaoctacyclo[21.12.0.02,11.03,8.013,22.016,21.024,29.030,35]pentatriaconta-1(35),2(11),3,5,7,9,13(22),14,16,18,20,23,25,27,29,31,33-heptadecaene 12-oxide?
12-phenyl-28,31-diaza-12λ5-phosphaoctacyclo[21.12.0.02,11.03,8.013,22.016,21.024,29.030,35]pentatriaconta-1(35),2(11),3,5,7,9,13(22),14,16,18,20,23,25,27,29,31,33-heptadecaene 12-oxide has a molecular weight of 554.59 g/mol, XLogP of 8.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-28,31-diaza-12λ5-phosphaoctacyclo[21.12.0.02,11.03,8.013,22.016,21.024,29.030,35]pentatriaconta-1(35),2(11),3,5,7,9,13(22),14,16,18,20,23,25,27,29,31,33-heptadecaene 12-oxide is sourced from PubChem (CID 155451744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).