16-(4-diphenylphosphorylphenyl)-6-naphthalen-2-yl-2,5,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene

C47H30N3OP — CID 163807494

IUPAC16-(4-diphenylphosphorylphenyl)-6-naphthalen-2-yl-2,5,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc3cc4ccc5ccc(-c6ccc7ccccc7c6)nc5c4nc3c3ccccc23)cc1
InChIInChI=1S/C47H30N3OP/c51-52(37-13-3-1-4-14-37,38-15-5-2-6-16-38)39-26-23-32(24-27-39)44-40-17-9-10-18-41(40)47-43(49-44)30-36-22-20-33-25-28-42(48-45(33)46(36)50-47)35-21-19-31-11-7-8-12-34(31)29-35/h1-30H
InChIKeyNKHGVHNKNGZPEZ-UHFFFAOYSA-N
MW683.75 g/mol
LogP10.61
Rot. Bonds5

About 16-(4-diphenylphosphorylphenyl)-6-naphthalen-2-yl-2,5,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene

16-(4-diphenylphosphorylphenyl)-6-naphthalen-2-yl-2,5,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene (PubChem CID 163807494) has the molecular formula C47H30N3OP and a molecular weight of 683.75 g/mol. Its IUPAC name is 16-(4-diphenylphosphorylphenyl)-6-naphthalen-2-yl-2,5,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name16-(4-diphenylphosphorylphenyl)-6-naphthalen-2-yl-2,5,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene
PubChem CID163807494
Molecular FormulaC47H30N3OP
Molecular Weight683.75 g/mol
Exact Mass683.21
IUPAC Name16-(4-diphenylphosphorylphenyl)-6-naphthalen-2-yl-2,5,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc3cc4ccc5ccc(-c6ccc7ccccc7c6)nc5c4nc3c3ccccc23)cc1
InChIInChI=1S/C47H30N3OP/c51-52(37-13-3-1-4-14-37,38-15-5-2-6-16-38)39-26-23-32(24-27-39)44-40-17-9-10-18-41(40)47-43(49-44)30-36-22-20-33-25-28-42(48-45(33)46(36)50-47)35-21-19-31-11-7-8-12-34(31)29-35/h1-30H
InChIKeyNKHGVHNKNGZPEZ-UHFFFAOYSA-N
XLogP10.61
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.75
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-(4-diphenylphosphorylphenyl)-6-naphthalen-2-yl-2,5,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene with MolForge

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Related Compounds

2-(4-diphenylphosphorylphenyl)-9-naphthalen-2-yl-1,10-phenanthroline
CID 134470905
5-[4-(4-diphenylphosphorylphenyl)phenyl]-3-phenylbenzo[i][1,9]phenanthroline
CID 164810755
2-[7-(4-diphenylphosphorylphenyl)phenanthren-2-yl]-1,10-phenanthroline
CID 134470932
6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665421
2-(6-diphenylphosphoryl-9,10-dinaphthalen-2-ylanthracen-2-yl)-1,10-phenanthroline;2-(6-diphenylphosphoryl-9,10-diphenylanthracen-2-yl)-1,10-phenanthroline;2-[6-(4-diphenylphosphorylnaphthalen-1-yl)-9,10-diphenylanthracen-2-yl]-1,10-phenanthroline;2-[6-(4-diphenylphosphorylphenyl)-9,10-bis(4-phenylphenyl)anthracen-2-yl]-1,10-phenanthroline
CID 159461777
4-(7-diphenylphosphorylnaphthalen-2-yl)-3,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 163991469
2-(6-diphenylphosphoryl-9,10-diphenylanthracen-2-yl)-1,10-phenanthroline
CID 134470904
2-[6-(6-diphenylphosphorylnaphthalen-2-yl)pyren-1-yl]-1,10-phenanthroline
CID 134470914
6,15,19-triphenyl-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene
CID 170198117
17-naphthalen-2-yl-10-[4-(10-phenylanthracen-9-yl)phenyl]-9,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene
CID 163990270
6,15-diphenyl-20-(9-phenyl-1,10-phenanthrolin-2-yl)-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene
CID 170198126
2-naphthalen-2-yl-9-[4-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline
CID 59010533

Frequently Asked Questions

What is the IUPAC name of 16-(4-diphenylphosphorylphenyl)-6-naphthalen-2-yl-2,5,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene?
The IUPAC name of 16-(4-diphenylphosphorylphenyl)-6-naphthalen-2-yl-2,5,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene (CID 163807494) is 16-(4-diphenylphosphorylphenyl)-6-naphthalen-2-yl-2,5,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene.
What is the SMILES notation for 16-(4-diphenylphosphorylphenyl)-6-naphthalen-2-yl-2,5,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene?
The canonical SMILES for 16-(4-diphenylphosphorylphenyl)-6-naphthalen-2-yl-2,5,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc3cc4ccc5ccc(-c6ccc7ccccc7c6)nc5c4nc3c3ccccc23)cc1.
What is the InChIKey of 16-(4-diphenylphosphorylphenyl)-6-naphthalen-2-yl-2,5,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene?
The InChIKey is NKHGVHNKNGZPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N3OP/c51-52(37-13-3-1-4-14-37,38-15-5-2-6-16-38)39-26-23-32(24-27-39)44-40-17-9-10-18-41(40)47-43(49-44)30-36-22-20-33-25-28-42(48-45(33)46(36)50-47)35-21-19-31-11-7-8-12-34(31)29-35/h1-30H.
What are the key properties of 16-(4-diphenylphosphorylphenyl)-6-naphthalen-2-yl-2,5,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene?
16-(4-diphenylphosphorylphenyl)-6-naphthalen-2-yl-2,5,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene has a molecular weight of 683.75 g/mol, XLogP of 10.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4-diphenylphosphorylphenyl)-6-naphthalen-2-yl-2,5,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 163807494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).