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

C50H32NO3P — CID 126501804

IUPAC3-(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
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2c(c1)c1cc(-c3cc4c(c5ccccc35)Oc3cc5ccccc5cc3O4)ccc1n2-c1ccccc1
InChIInChI=1S/C50H32NO3P/c52-55(37-18-6-2-7-19-37,38-20-8-3-9-21-38)39-25-27-46-44(31-39)43-28-35(24-26-45(43)51(46)36-16-4-1-5-17-36)42-32-49-50(41-23-13-12-22-40(41)42)54-48-30-34-15-11-10-14-33(34)29-47(48)53-49/h1-32H
InChIKeySMVYNEIPNJQOIE-UHFFFAOYSA-N
MW725.78 g/mol
LogP12.29
Rot. Bonds5

About 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

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 (PubChem CID 126501804) has the molecular formula C50H32NO3P and a molecular weight of 725.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID126501804
Molecular FormulaC50H32NO3P
Molecular Weight725.78 g/mol
Exact Mass725.21
IUPAC Name3-(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
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2c(c1)c1cc(-c3cc4c(c5ccccc35)Oc3cc5ccccc5cc3O4)ccc1n2-c1ccccc1
InChIInChI=1S/C50H32NO3P/c52-55(37-18-6-2-7-19-37,38-20-8-3-9-21-38)39-25-27-46-44(31-39)43-28-35(24-26-45(43)51(46)36-16-4-1-5-17-36)42-32-49-50(41-23-13-12-22-40(41)42)54-48-30-34-15-11-10-14-33(34)29-47(48)53-49/h1-32H
InChIKeySMVYNEIPNJQOIE-UHFFFAOYSA-N
XLogP12.29
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.78
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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)-7-diphenylphosphoryl-9-phenylcarbazole;3-(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-diphenylphosphoryl-9-phenylcarbazole;10-(10-diphenylphosphorylanthracen-9-yl)-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-decaene;10-(7-diphenylphosphoryl-9,9-dimethylfluoren-2-yl)-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-decaene;10-[10-(3-diphenylphosphorylphenyl)anthracen-9-yl]-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-decaene
CID 160786926
3-(4-benzo[b]oxanthren-3-ylnaphthalen-1-yl)-9-phenylcarbazole
CID 126681371
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
3-[4-[[4-(3-carbazol-9-ylphenyl)phenyl]-phenylphosphoryl]phenyl]-9-phenylcarbazole;9-phenyl-2-[4-[phenyl-[4-(9-phenylcarbazol-3-yl)phenyl]phosphoryl]phenyl]carbazole;9-phenyl-3-[4-[phenyl-[4-(9-phenylcarbazol-3-yl)phenyl]phosphoryl]phenyl]carbazole
CID 157211543
5-bis(4-phenylphenyl)phosphoryl-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
CID 138742058
3-[phenanthren-9-yl(phenyl)phosphoryl]-9-phenylcarbazole
CID 87159646
3-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)-6-(4-phenylphenyl)sulfanylcarbazole
CID 87159597
3-[(6-tert-butylnaphthalen-2-yl)-phenylphosphoryl]-9-phenylcarbazole
CID 87159769
15-[3-(6,9-diphenylcarbazol-3-yl)carbazol-9-yl]-12,18-dioxa-1-azaheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene
CID 129289172
9-(3,5-dimethylphenyl)-3-[(8-diphenylphosphoryldibenzofuran-2-yl)-phenylphosphoryl]-6-[3-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]carbazole
CID 118438937
9-[4-[(4-carbazol-9-ylphenyl)-phenylphosphoryl]phenyl]carbazole;9-(8-diphenylphosphoryldibenzofuran-2-yl)carbazole;3-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)carbazole
CID 159051293
3-[(6-tert-butylnaphthalen-2-yl)-phenylphosphoryl]-6-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)carbazole
CID 87159603

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=P(c1ccccc1)(c1ccccc1)c1ccc2c(c1)c1cc(-c3cc4c(c5ccccc35)Oc3cc5ccccc5cc3O4)ccc1n2-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is SMVYNEIPNJQOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32NO3P/c52-55(37-18-6-2-7-19-37,38-20-8-3-9-21-38)39-25-27-46-44(31-39)43-28-35(24-26-45(43)51(46)36-16-4-1-5-17-36)42-32-49-50(41-23-13-12-22-40(41)42)54-48-30-34-15-11-10-14-33(34)29-47(48)53-49/h1-32H.
What are the key properties of 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?
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 has a molecular weight of 725.78 g/mol, XLogP of 12.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126501804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).