10-(4-diphenylphosphorylnaphthalen-1-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene

C42H27O3P — CID 126501723

IUPAC10-(4-diphenylphosphorylnaphthalen-1-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-c2cc3c(c4ccccc24)Oc2cc4ccccc4cc2O3)c2ccccc12
InChIInChI=1S/C42H27O3P/c43-46(30-15-3-1-4-16-30,31-17-5-2-6-18-31)41-24-23-34(32-19-9-11-21-35(32)41)37-27-40-42(36-22-12-10-20-33(36)37)45-39-26-29-14-8-7-13-28(29)25-38(39)44-40/h1-27H
InChIKeyBGEKRTVQKQPPFB-UHFFFAOYSA-N
MW610.65 g/mol
LogP10.35
Rot. Bonds4

About 10-(4-diphenylphosphorylnaphthalen-1-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene

10-(4-diphenylphosphorylnaphthalen-1-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene (PubChem CID 126501723) has the molecular formula C42H27O3P and a molecular weight of 610.65 g/mol. Its IUPAC name is 10-(4-diphenylphosphorylnaphthalen-1-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene.

Molecular Properties

Compound Name10-(4-diphenylphosphorylnaphthalen-1-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene
PubChem CID126501723
Molecular FormulaC42H27O3P
Molecular Weight610.65 g/mol
Exact Mass610.17
IUPAC Name10-(4-diphenylphosphorylnaphthalen-1-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-c2cc3c(c4ccccc24)Oc2cc4ccccc4cc2O3)c2ccccc12
InChIInChI=1S/C42H27O3P/c43-46(30-15-3-1-4-16-30,31-17-5-2-6-18-31)41-24-23-34(32-19-9-11-21-35(32)41)37-27-40-42(36-22-12-10-20-33(36)37)45-39-26-29-14-8-7-13-28(29)25-38(39)44-40/h1-27H
InChIKeyBGEKRTVQKQPPFB-UHFFFAOYSA-N
XLogP10.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.65
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10-(4-diphenylphosphorylnaphthalen-1-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene with MolForge

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Related Compounds

10-(6-diphenylphosphoryldibenzofuran-4-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 126501737
3-(2,13-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaen-10-yl)-6-diphenylphosphoryl-9-phenylcarbazole
CID 126501804
10-(6-diphenylphosphorylnaphthalen-2-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 126501789
2-(2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)-6-diphenylphosphorylpyridine
CID 126501730
1-diphenylphosphorylnaphthalene
CID 11023927
benzo[a]oxanthren-5-yl-diphenyl-sulfanylidene-λ5-phosphane
CID 126501773
1,5-bis(diphenylphosphoryl)anthracene
CID 88535905
1-diphenylphosphorylnaphthalene;terbium
CID 161386720
7-phenyl-15-[phenyl-(15-phenyl-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(20),2(21),3,5,7,9,12,14,16,18-decaen-7-yl)phosphoryl]-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(20),2(21),3,5,7,9,12,14,16,18-decaene
CID 122629588
8-(7-diphenylphosphoryldibenzofuran-3-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene
CID 126501832
9-(4-dinaphthalen-2-ylphosphorylnaphthalen-1-yl)-12-phenyl-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene
CID 129265801
2-diphenylphosphoryl-1-methylnaphthalene
CID 150613039

Frequently Asked Questions

What is the IUPAC name of 10-(4-diphenylphosphorylnaphthalen-1-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene?
The IUPAC name of 10-(4-diphenylphosphorylnaphthalen-1-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene (CID 126501723) is 10-(4-diphenylphosphorylnaphthalen-1-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene.
What is the SMILES notation for 10-(4-diphenylphosphorylnaphthalen-1-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene?
The canonical SMILES for 10-(4-diphenylphosphorylnaphthalen-1-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2cc3c(c4ccccc24)Oc2cc4ccccc4cc2O3)c2ccccc12.
What is the InChIKey of 10-(4-diphenylphosphorylnaphthalen-1-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene?
The InChIKey is BGEKRTVQKQPPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27O3P/c43-46(30-15-3-1-4-16-30,31-17-5-2-6-18-31)41-24-23-34(32-19-9-11-21-35(32)41)37-27-40-42(36-22-12-10-20-33(36)37)45-39-26-29-14-8-7-13-28(29)25-38(39)44-40/h1-27H.
What are the key properties of 10-(4-diphenylphosphorylnaphthalen-1-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene?
10-(4-diphenylphosphorylnaphthalen-1-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene has a molecular weight of 610.65 g/mol, XLogP of 10.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-diphenylphosphorylnaphthalen-1-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene is sourced from PubChem (CID 126501723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).