17-[4-(4-diphenylphosphorylphenyl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

C45H31OP — CID 164937832

IUPAC17-[4-(4-diphenylphosphorylphenyl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc(-c3ccc4c(c3)-c3c(c5ccccc5c5ccccc35)C4)cc2)cc1
InChIInChI=1S/C45H31OP/c46-47(36-11-3-1-4-12-36,37-13-5-2-6-14-37)38-27-25-32(26-28-38)31-19-21-33(22-20-31)34-23-24-35-30-44-41-17-8-7-15-39(41)40-16-9-10-18-42(40)45(44)43(35)29-34/h1-29H,30H2
InChIKeyVBNJUKHXIOMWBY-UHFFFAOYSA-N
MW618.72 g/mol
LogP10.54
Rot. Bonds5

About 17-[4-(4-diphenylphosphorylphenyl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

17-[4-(4-diphenylphosphorylphenyl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 164937832) has the molecular formula C45H31OP and a molecular weight of 618.72 g/mol. Its IUPAC name is 17-[4-(4-diphenylphosphorylphenyl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

Compound Name17-[4-(4-diphenylphosphorylphenyl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
PubChem CID164937832
Molecular FormulaC45H31OP
Molecular Weight618.72 g/mol
Exact Mass618.21
IUPAC Name17-[4-(4-diphenylphosphorylphenyl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc(-c3ccc4c(c3)-c3c(c5ccccc5c5ccccc35)C4)cc2)cc1
InChIInChI=1S/C45H31OP/c46-47(36-11-3-1-4-12-36,37-13-5-2-6-14-37)38-27-25-32(26-28-38)31-19-21-33(22-20-31)34-23-24-35-30-44-41-17-8-7-15-39(41)40-16-9-10-18-42(40)45(44)43(35)29-34/h1-29H,30H2
InChIKeyVBNJUKHXIOMWBY-UHFFFAOYSA-N
XLogP10.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.72
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 17-[4-(4-diphenylphosphorylphenyl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene with MolForge

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Related Compounds

9-phenyl-10-[4-[phenyl-(4-phenylphenyl)phosphoryl]phenyl]anthracene
CID 166031061
1,3-bis(4-diphenylphosphorylphenyl)benzene
CID 102485161
9-anthracen-9-yl-10-(4-diphenylphosphorylphenyl)anthracene
CID 122597792
10-diphenylphosphoryl-5-(4-nitrophenyl)-11H-benzo[b]fluorene
CID 12014335
2-[4-[4-(4-diphenylphosphorylphenyl)naphthalen-1-yl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 140901945
2',7'-bis(4-diphenylphosphorylphenyl)-9,9'-spirobi[fluorene]
CID 176589935
9-[3-(4-diphenylphosphorylphenyl)-5-phenylphenyl]anthracene;9-[4-[3-(3-diphenylphosphorylphenyl)phenyl]phenyl]anthracene
CID 164967366
2-[4-[6-(4-diphenylphosphorylphenyl)naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 140901948
1-(4-diphenylphosphorylphenyl)-4-methylbenzene
CID 11233983
1-diphenylphosphoryl-3-(3-diphenylphosphorylphenyl)benzene
CID 88865103
2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 140901969
2-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]-4,6-bis(4-fluorophenyl)-1,3,5-triazine
CID 138605139

Frequently Asked Questions

What is the IUPAC name of 17-[4-(4-diphenylphosphorylphenyl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The IUPAC name of 17-[4-(4-diphenylphosphorylphenyl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (CID 164937832) is 17-[4-(4-diphenylphosphorylphenyl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.
What is the SMILES notation for 17-[4-(4-diphenylphosphorylphenyl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The canonical SMILES for 17-[4-(4-diphenylphosphorylphenyl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc(-c3ccc4c(c3)-c3c(c5ccccc5c5ccccc35)C4)cc2)cc1.
What is the InChIKey of 17-[4-(4-diphenylphosphorylphenyl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The InChIKey is VBNJUKHXIOMWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31OP/c46-47(36-11-3-1-4-12-36,37-13-5-2-6-14-37)38-27-25-32(26-28-38)31-19-21-33(22-20-31)34-23-24-35-30-44-41-17-8-7-15-39(41)40-16-9-10-18-42(40)45(44)43(35)29-34/h1-29H,30H2.
What are the key properties of 17-[4-(4-diphenylphosphorylphenyl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
17-[4-(4-diphenylphosphorylphenyl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene has a molecular weight of 618.72 g/mol, XLogP of 10.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[4-(4-diphenylphosphorylphenyl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 164937832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).