9-[3-[18-(3-carbazol-9-ylphenyl)-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]carbazole

C54H33N2O2PS — CID 118220121

IUPAC9-[3-[18-(3-carbazol-9-ylphenyl)-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]carbazole
SMILESS=P12c3cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)ccc3Oc3cccc(c31)Oc1ccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc12
InChIInChI=1S/C54H33N2O2PS/c60-59-52-32-36(34-12-9-14-38(30-34)55-44-20-5-1-16-40(44)41-17-2-6-21-45(41)55)26-28-48(52)57-50-24-11-25-51(54(50)59)58-49-29-27-37(33-53(49)59)35-13-10-15-39(31-35)56-46-22-7-3-18-42(46)43-19-4-8-23-47(43)56/h1-33H
InChIKeyJYUQARRWYVAAMB-UHFFFAOYSA-N
MW804.91 g/mol
LogP13.18
Rot. Bonds4

About 9-[3-[18-(3-carbazol-9-ylphenyl)-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]carbazole

9-[3-[18-(3-carbazol-9-ylphenyl)-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]carbazole (PubChem CID 118220121) has the molecular formula C54H33N2O2PS and a molecular weight of 804.91 g/mol. Its IUPAC name is 9-[3-[18-(3-carbazol-9-ylphenyl)-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]carbazole.

Molecular Properties

Compound Name9-[3-[18-(3-carbazol-9-ylphenyl)-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]carbazole
PubChem CID118220121
Molecular FormulaC54H33N2O2PS
Molecular Weight804.91 g/mol
Exact Mass804.20
IUPAC Name9-[3-[18-(3-carbazol-9-ylphenyl)-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]carbazole
SMILESS=P12c3cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)ccc3Oc3cccc(c31)Oc1ccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc12
InChIInChI=1S/C54H33N2O2PS/c60-59-52-32-36(34-12-9-14-38(30-34)55-44-20-5-1-16-40(44)41-17-2-6-21-45(41)55)26-28-48(52)57-50-24-11-25-51(54(50)59)58-49-29-27-37(33-53(49)59)35-13-10-15-39(31-35)56-46-22-7-3-18-42(46)43-19-4-8-23-47(43)56/h1-33H
InChIKeyJYUQARRWYVAAMB-UHFFFAOYSA-N
XLogP13.18
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.91
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-[3-[18-(3-carbazol-9-ylphenyl)-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]carbazole with MolForge

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Related Compounds

9-[3-[4-[4-[4-(3-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenyl]carbazole
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9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole
CID 23386664
10-(3-triphenylen-2-ylphenyl)-14,21-dioxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 118442386
9-(1-sulfanylidene-15,21-dioxa-5-thia-1λ5-phosphaheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2(14),3,6,8,10,12,16,18,20(28),22,24,26-dodecaen-18-yl)carbazole
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9-(3-triphenylen-2-ylphenyl)carbazole
CID 88924379
9-[3-[3,6-bis(3-carbazol-9-ylphenyl)carbazol-9-yl]phenyl]-3,6-bis(3-carbazol-9-ylphenyl)carbazole
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22-phenyl-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene
CID 164713978
5-[4-(3-carbazol-9-ylphenyl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 164795226
10-(3-carbazol-9-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
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9-(3-phenylphenyl)-2-[4-[9-(3-phenylphenyl)carbazol-2-yl]phenyl]carbazole
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18-[3-(3-carbazol-9-ylphenyl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 164795482
11-[3-phenyl-6-[9-[3-(3-phenylphenyl)phenyl]carbazol-3-yl]carbazol-9-yl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 129289224

Frequently Asked Questions

What is the IUPAC name of 9-[3-[18-(3-carbazol-9-ylphenyl)-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]carbazole?
The IUPAC name of 9-[3-[18-(3-carbazol-9-ylphenyl)-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]carbazole (CID 118220121) is 9-[3-[18-(3-carbazol-9-ylphenyl)-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]carbazole.
What is the SMILES notation for 9-[3-[18-(3-carbazol-9-ylphenyl)-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]carbazole?
The canonical SMILES for 9-[3-[18-(3-carbazol-9-ylphenyl)-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]carbazole is S=P12c3cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)ccc3Oc3cccc(c31)Oc1ccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc12.
What is the InChIKey of 9-[3-[18-(3-carbazol-9-ylphenyl)-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]carbazole?
The InChIKey is JYUQARRWYVAAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N2O2PS/c60-59-52-32-36(34-12-9-14-38(30-34)55-44-20-5-1-16-40(44)41-17-2-6-21-45(41)55)26-28-48(52)57-50-24-11-25-51(54(50)59)58-49-29-27-37(33-53(49)59)35-13-10-15-39(31-35)56-46-22-7-3-18-42(46)43-19-4-8-23-47(43)56/h1-33H.
What are the key properties of 9-[3-[18-(3-carbazol-9-ylphenyl)-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]carbazole?
9-[3-[18-(3-carbazol-9-ylphenyl)-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]carbazole has a molecular weight of 804.91 g/mol, XLogP of 13.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[18-(3-carbazol-9-ylphenyl)-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]carbazole is sourced from PubChem (CID 118220121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).