[4-[10-methoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]-5-methylcyclohexa-1,3-dien-1-yl]oxyphosphane

C36H33O4P — CID 139498271

IUPAC[4-[10-methoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]-5-methylcyclohexa-1,3-dien-1-yl]oxyphosphane
SMILESCOc1ccc(C2(C3=CC=C(OP)CC3C)C=Cc3c4c(c5ccc(OC)cc5c3O2)-c2ccccc2CC4)cc1
InChIInChI=1S/C36H33O4P/c1-22-20-27(40-41)14-17-33(22)36(24-9-11-25(37-2)12-10-24)19-18-31-29-15-8-23-6-4-5-7-28(23)34(29)30-16-13-26(38-3)21-32(30)35(31)39-36/h4-7,9-14,16-19,21-22H,8,15,20,41H2,1-3H3
InChIKeyZEPQNHBXCAXENR-UHFFFAOYSA-N
MW560.63 g/mol
LogP8.58
Rot. Bonds5

About [4-[10-methoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]-5-methylcyclohexa-1,3-dien-1-yl]oxyphosphane

[4-[10-methoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]-5-methylcyclohexa-1,3-dien-1-yl]oxyphosphane (PubChem CID 139498271) has the molecular formula C36H33O4P and a molecular weight of 560.63 g/mol. Its IUPAC name is [4-[10-methoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]-5-methylcyclohexa-1,3-dien-1-yl]oxyphosphane.

Molecular Properties

Compound Name[4-[10-methoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]-5-methylcyclohexa-1,3-dien-1-yl]oxyphosphane
PubChem CID139498271
Molecular FormulaC36H33O4P
Molecular Weight560.63 g/mol
Exact Mass560.21
IUPAC Name[4-[10-methoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]-5-methylcyclohexa-1,3-dien-1-yl]oxyphosphane
SMILESCOc1ccc(C2(C3=CC=C(OP)CC3C)C=Cc3c4c(c5ccc(OC)cc5c3O2)-c2ccccc2CC4)cc1
InChIInChI=1S/C36H33O4P/c1-22-20-27(40-41)14-17-33(22)36(24-9-11-25(37-2)12-10-24)19-18-31-29-15-8-23-6-4-5-7-28(23)34(29)30-16-13-26(38-3)21-32(30)35(31)39-36/h4-7,9-14,16-19,21-22H,8,15,20,41H2,1-3H3
InChIKeyZEPQNHBXCAXENR-UHFFFAOYSA-N
XLogP8.58
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.63
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[10-methoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]-5-methylcyclohexa-1,3-dien-1-yl]oxyphosphane with MolForge

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Related Compounds

10-methoxy-5,5-bis(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene;4-[9-methoxy-2-(4-methoxyphenyl)-5,7-dimethylbenzo[h]chromen-2-yl]-N,N-dimethylaniline
CID 123776715
10-methyl-5-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene
CID 118178854
[4-[4-(4-methoxyphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaen-4-yl]phenoxy]methanetriamine
CID 70806198
N,N-dimethyl-4-(5-phenyl-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)aniline
CID 23550855
5-(9,9-dimethylfluoren-2-yl)-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene
CID 168851865
21,21-diethyl-10-methoxy-5-naphthalen-2-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene
CID 169307146
21,21-diethyl-5,5-bis(4-methoxyphenyl)-10-phenoxy-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene
CID 169307143
4,4,17,17-tetrakis(4-methoxyphenyl)-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8,10,12,15-heptaene
CID 4316919
5-(4-butoxyphenyl)-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene
CID 90343313
10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
CID 168851540
4-[4-[10-methoxy-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl]phenyl]morpholine
CID 122381778
21-ethyl-10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-ol
CID 21014762

Frequently Asked Questions

What is the IUPAC name of [4-[10-methoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]-5-methylcyclohexa-1,3-dien-1-yl]oxyphosphane?
The IUPAC name of [4-[10-methoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]-5-methylcyclohexa-1,3-dien-1-yl]oxyphosphane (CID 139498271) is [4-[10-methoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]-5-methylcyclohexa-1,3-dien-1-yl]oxyphosphane.
What is the SMILES notation for [4-[10-methoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]-5-methylcyclohexa-1,3-dien-1-yl]oxyphosphane?
The canonical SMILES for [4-[10-methoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]-5-methylcyclohexa-1,3-dien-1-yl]oxyphosphane is COc1ccc(C2(C3=CC=C(OP)CC3C)C=Cc3c4c(c5ccc(OC)cc5c3O2)-c2ccccc2CC4)cc1.
What is the InChIKey of [4-[10-methoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]-5-methylcyclohexa-1,3-dien-1-yl]oxyphosphane?
The InChIKey is ZEPQNHBXCAXENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33O4P/c1-22-20-27(40-41)14-17-33(22)36(24-9-11-25(37-2)12-10-24)19-18-31-29-15-8-23-6-4-5-7-28(23)34(29)30-16-13-26(38-3)21-32(30)35(31)39-36/h4-7,9-14,16-19,21-22H,8,15,20,41H2,1-3H3.
What are the key properties of [4-[10-methoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]-5-methylcyclohexa-1,3-dien-1-yl]oxyphosphane?
[4-[10-methoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]-5-methylcyclohexa-1,3-dien-1-yl]oxyphosphane has a molecular weight of 560.63 g/mol, XLogP of 8.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[10-methoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]-5-methylcyclohexa-1,3-dien-1-yl]oxyphosphane is sourced from PubChem (CID 139498271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).