11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diphenyl-1-sulfanylidene-8,14-diaza-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C50H44N3PS — CID 154951407

IUPAC11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diphenyl-1-sulfanylidene-8,14-diaza-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1ccccc1)c1ccccc1P3(=S)c1ccccc1N2c1ccccc1
InChIInChI=1S/C50H44N3PS/c1-49(2,3)33-25-27-40-38(29-33)39-30-34(50(4,5)6)26-28-41(39)53(40)37-31-44-48-45(32-37)52(36-19-11-8-12-20-36)43-22-14-16-24-47(43)54(48,55)46-23-15-13-21-42(46)51(44)35-17-9-7-10-18-35/h7-32H,1-6H3
InChIKeyVUNRYWJDAUMJPM-UHFFFAOYSA-N
MW749.96 g/mol
LogP12.70
Rot. Bonds3

About 11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diphenyl-1-sulfanylidene-8,14-diaza-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diphenyl-1-sulfanylidene-8,14-diaza-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 154951407) has the molecular formula C50H44N3PS and a molecular weight of 749.96 g/mol. Its IUPAC name is 11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diphenyl-1-sulfanylidene-8,14-diaza-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diphenyl-1-sulfanylidene-8,14-diaza-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
PubChem CID154951407
Molecular FormulaC50H44N3PS
Molecular Weight749.96 g/mol
Exact Mass749.30
IUPAC Name11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diphenyl-1-sulfanylidene-8,14-diaza-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1ccccc1)c1ccccc1P3(=S)c1ccccc1N2c1ccccc1
InChIInChI=1S/C50H44N3PS/c1-49(2,3)33-25-27-40-38(29-33)39-30-34(50(4,5)6)26-28-41(39)53(40)37-31-44-48-45(32-37)52(36-19-11-8-12-20-36)43-22-14-16-24-47(43)54(48,55)46-23-15-13-21-42(46)51(44)35-17-9-7-10-18-35/h7-32H,1-6H3
InChIKeyVUNRYWJDAUMJPM-UHFFFAOYSA-N
XLogP12.70
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.96
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diphenyl-1-sulfanylidene-8,14-diaza-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene with MolForge

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Related Compounds

5,11-ditert-butyl-8,14,22-tris(4-tert-butylphenyl)-17-carbazol-9-yl-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide
CID 134317296
11-(3,6-ditert-butylcarbazol-9-yl)-4,18-bis(2-phenylpropan-2-yl)-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 170937387
11-[2,7-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-diphenyl-8,14-diaza-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 1-oxide
CID 176590155
1-tert-butyl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diphenyl-8,14-diaza-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 176590202
3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole
CID 59399314
[4-[11-(3,6-ditert-butylcarbazol-9-yl)-14-phenyl-4,18-bis(triphenylsilyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane
CID 168783592
3,6-ditert-butyl-9-(3-carbazol-9-ylphenyl)carbazole
CID 59399108
8,14,22-triphenyl-5-(9-phenylcarbazol-2-yl)-1-sulfanylidene-8,14,22-triaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 134317224
8,13,19,24-tetratert-butyl-31-carbazol-9-yl-1-sulfanylidene-11,16,21-trioxa-4,28-diaza-1λ5-phosphadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriaconta-2(15),3(12),5(10),6,8,13,17(35),18,20(36),22(27),23,25,29(34),30,32-pentadecaene
CID 134317448
[3-[11-(3,6-ditert-butylcarbazol-9-yl)-14-phenyl-17-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane
CID 168783570
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
5-(4-tert-butylphenyl)-10-phenylphenazine
CID 90180989

Frequently Asked Questions

What is the IUPAC name of 11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diphenyl-1-sulfanylidene-8,14-diaza-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diphenyl-1-sulfanylidene-8,14-diaza-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 154951407) is 11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diphenyl-1-sulfanylidene-8,14-diaza-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diphenyl-1-sulfanylidene-8,14-diaza-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diphenyl-1-sulfanylidene-8,14-diaza-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1ccccc1)c1ccccc1P3(=S)c1ccccc1N2c1ccccc1.
What is the InChIKey of 11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diphenyl-1-sulfanylidene-8,14-diaza-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The InChIKey is VUNRYWJDAUMJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44N3PS/c1-49(2,3)33-25-27-40-38(29-33)39-30-34(50(4,5)6)26-28-41(39)53(40)37-31-44-48-45(32-37)52(36-19-11-8-12-20-36)43-22-14-16-24-47(43)54(48,55)46-23-15-13-21-42(46)51(44)35-17-9-7-10-18-35/h7-32H,1-6H3.
What are the key properties of 11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diphenyl-1-sulfanylidene-8,14-diaza-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diphenyl-1-sulfanylidene-8,14-diaza-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 749.96 g/mol, XLogP of 12.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diphenyl-1-sulfanylidene-8,14-diaza-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 154951407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).