3-[(6-tert-butylnaphthalen-2-yl)-phenylphosphoryl]-6-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)carbazole

C62H50NO3P3 — CID 87159603

IUPAC3-[(6-tert-butylnaphthalen-2-yl)-phenylphosphoryl]-6-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)carbazole
SMILESCC(C)(C)c1ccc2cc(P(=O)(c3ccccc3)c3ccc4c(c3)c3cc(P(=O)(c5ccccc5)c5ccccc5)ccc3n4-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)ccc2c1
InChIInChI=1S/C62H50NO3P3/c1-62(2,3)47-31-29-46-42-55(34-30-45(46)41-47)69(66,53-27-17-8-18-28-53)57-38-40-61-59(44-57)58-43-56(68(65,51-23-13-6-14-24-51)52-25-15-7-16-26-52)37-39-60(58)63(61)48-32-35-54(36-33-48)67(64,49-19-9-4-10-20-49)50-21-11-5-12-22-50/h4-44H,1-3H3
InChIKeyXYHASWRMMITXQU-UHFFFAOYSA-N
MW950.01 g/mol
LogP12.15
Rot. Bonds10

About 3-[(6-tert-butylnaphthalen-2-yl)-phenylphosphoryl]-6-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)carbazole

3-[(6-tert-butylnaphthalen-2-yl)-phenylphosphoryl]-6-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)carbazole (PubChem CID 87159603) has the molecular formula C62H50NO3P3 and a molecular weight of 950.01 g/mol. Its IUPAC name is 3-[(6-tert-butylnaphthalen-2-yl)-phenylphosphoryl]-6-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)carbazole.

Molecular Properties

Compound Name3-[(6-tert-butylnaphthalen-2-yl)-phenylphosphoryl]-6-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)carbazole
PubChem CID87159603
Molecular FormulaC62H50NO3P3
Molecular Weight950.01 g/mol
Exact Mass949.30
IUPAC Name3-[(6-tert-butylnaphthalen-2-yl)-phenylphosphoryl]-6-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)carbazole
SMILESCC(C)(C)c1ccc2cc(P(=O)(c3ccccc3)c3ccc4c(c3)c3cc(P(=O)(c5ccccc5)c5ccccc5)ccc3n4-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)ccc2c1
InChIInChI=1S/C62H50NO3P3/c1-62(2,3)47-31-29-46-42-55(34-30-45(46)41-47)69(66,53-27-17-8-18-28-53)57-38-40-61-59(44-57)58-43-56(68(65,51-23-13-6-14-24-51)52-25-15-7-16-26-52)37-39-60(58)63(61)48-32-35-54(36-33-48)67(64,49-19-9-4-10-20-49)50-21-11-5-12-22-50/h4-44H,1-3H3
InChIKeyXYHASWRMMITXQU-UHFFFAOYSA-N
XLogP12.15
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.01
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(6-tert-butylnaphthalen-2-yl)-phenylphosphoryl]-9-phenylcarbazole
CID 87159769
2,7-bis(diphenylphosphoryl)-9-phenylcarbazole;3,6-bis(diphenylphosphoryl)-9-phenylcarbazole;9-(4-tert-butylphenyl)-3,6-ditritylcarbazole;9-(3-carbazol-9-ylphenyl)-3-diphenylphosphorylcarbazole
CID 164994259
[6-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)carbazol-3-yl]-triphenylsilane
CID 87159557
2,7-ditert-butyl-10-(4-phenylphenyl)acridin-9-one
CID 176670415
3-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)-6-(4-phenylphenyl)sulfanylcarbazole
CID 87159597
3-[phenanthren-9-yl(phenyl)phosphoryl]-9-phenylcarbazole
CID 87159646
[6-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)carbazol-3-yl]-tris(4-methylphenyl)silane
CID 87159620
9-[4-[(4-carbazol-9-ylphenyl)-phenylphosphoryl]phenyl]carbazole;9-(8-diphenylphosphoryldibenzofuran-2-yl)carbazole;3-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)carbazole
CID 159051293
6,20-bis(3,6-ditert-butylcarbazol-9-yl)-10,16-diphenyl-10,16-diazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene
CID 146666361
3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole
CID 59399314
3,6-ditert-butyl-9-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]carbazole
CID 59844594
9-[3-[(3-bromo-5-pyridin-4-ylphenyl)-phenylphosphoryl]-5-pyridin-4-ylphenyl]-3,6-ditert-butylcarbazole
CID 163757198

Frequently Asked Questions

What is the IUPAC name of 3-[(6-tert-butylnaphthalen-2-yl)-phenylphosphoryl]-6-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)carbazole?
The IUPAC name of 3-[(6-tert-butylnaphthalen-2-yl)-phenylphosphoryl]-6-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)carbazole (CID 87159603) is 3-[(6-tert-butylnaphthalen-2-yl)-phenylphosphoryl]-6-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)carbazole.
What is the SMILES notation for 3-[(6-tert-butylnaphthalen-2-yl)-phenylphosphoryl]-6-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)carbazole?
The canonical SMILES for 3-[(6-tert-butylnaphthalen-2-yl)-phenylphosphoryl]-6-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)carbazole is CC(C)(C)c1ccc2cc(P(=O)(c3ccccc3)c3ccc4c(c3)c3cc(P(=O)(c5ccccc5)c5ccccc5)ccc3n4-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)ccc2c1.
What is the InChIKey of 3-[(6-tert-butylnaphthalen-2-yl)-phenylphosphoryl]-6-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)carbazole?
The InChIKey is XYHASWRMMITXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H50NO3P3/c1-62(2,3)47-31-29-46-42-55(34-30-45(46)41-47)69(66,53-27-17-8-18-28-53)57-38-40-61-59(44-57)58-43-56(68(65,51-23-13-6-14-24-51)52-25-15-7-16-26-52)37-39-60(58)63(61)48-32-35-54(36-33-48)67(64,49-19-9-4-10-20-49)50-21-11-5-12-22-50/h4-44H,1-3H3.
What are the key properties of 3-[(6-tert-butylnaphthalen-2-yl)-phenylphosphoryl]-6-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)carbazole?
3-[(6-tert-butylnaphthalen-2-yl)-phenylphosphoryl]-6-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)carbazole has a molecular weight of 950.01 g/mol, XLogP of 12.15, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-tert-butylnaphthalen-2-yl)-phenylphosphoryl]-6-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)carbazole is sourced from PubChem (CID 87159603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).