3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(9-phenylcarbazol-3-yl)carbazole

C114H68N6S3 — CID 159421498

IUPAC3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(9-phenylcarbazol-3-yl)carbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6cccc7c6sc6ccccc67)ccc54)ccc32)cc1.c1ccc2c(c1)sc1ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6c(c5)c5ccccc5n6-c5ccc6sc7ccccc7c6c5)ccc43)cc12
InChIInChI=1S/C60H35N3S2.C54H33N3S/c1-6-16-51-41(11-1)46-31-36(37-22-27-55-47(32-37)42-12-2-7-17-52(42)62(55)39-24-29-59-49(34-39)44-14-4-9-19-57(44)64-59)21-26-54(46)61(51)38-23-28-56-48(33-38)43-13-3-8-18-53(43)63(56)40-25-30-60-50(35-40)45-15-5-10-20-58(45)65-60;1-2-13-36(14-3-1)55-46-20-8-5-17-40(46)45-33-37(27-30-50(45)55)56-47-21-9-4-15-38(47)43-31-34(25-28-49(43)56)35-26-29-51-44(32-35)39-16-6-10-22-48(39)57(51)52-23-12-19-42-41-18-7-11-24-53(41)58-54(42)52/h1-35H;1-33H
InChIKeyLPVBJYOIDVGGFA-UHFFFAOYSA-N
MW1618.04 g/mol
LogP32.39
Rot. Bonds8

About 3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(9-phenylcarbazol-3-yl)carbazole

3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(9-phenylcarbazol-3-yl)carbazole (PubChem CID 159421498) has the molecular formula C114H68N6S3 and a molecular weight of 1618.04 g/mol. Its IUPAC name is 3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(9-phenylcarbazol-3-yl)carbazole.

Molecular Properties

Compound Name3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(9-phenylcarbazol-3-yl)carbazole
PubChem CID159421498
Molecular FormulaC114H68N6S3
Molecular Weight1618.04 g/mol
Exact Mass1616.47
IUPAC Name3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(9-phenylcarbazol-3-yl)carbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6cccc7c6sc6ccccc67)ccc54)ccc32)cc1.c1ccc2c(c1)sc1ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6c(c5)c5ccccc5n6-c5ccc6sc7ccccc7c6c5)ccc43)cc12
InChIInChI=1S/C60H35N3S2.C54H33N3S/c1-6-16-51-41(11-1)46-31-36(37-22-27-55-47(32-37)42-12-2-7-17-52(42)62(55)39-24-29-59-49(34-39)44-14-4-9-19-57(44)64-59)21-26-54(46)61(51)38-23-28-56-48(33-38)43-13-3-8-18-53(43)63(56)40-25-30-60-50(35-40)45-15-5-10-20-58(45)65-60;1-2-13-36(14-3-1)55-46-20-8-5-17-40(46)45-33-37(27-30-50(45)55)56-47-21-9-4-15-38(47)43-31-34(25-28-49(43)56)35-26-29-51-44(32-35)39-16-6-10-22-48(39)57(51)52-23-12-19-42-41-18-7-11-24-53(41)58-54(42)52/h1-35H;1-33H
InChIKeyLPVBJYOIDVGGFA-UHFFFAOYSA-N
XLogP32.39
TPSA29.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001618.04
LogP ≤ 532.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2,9-bis(9-phenylcarbazol-3-yl)carbazole;3-[9-(4-carbazol-9-ylphenyl)carbazol-2-yl]-9-phenylcarbazole;3-(9-dibenzothiophen-2-ylcarbazol-2-yl)-9-phenylcarbazole;3-(9-dibenzothiophen-4-ylcarbazol-2-yl)-9-phenylcarbazole
CID 158637299
3,6-di(carbazol-9-yl)-9-dibenzothiophen-2-ylcarbazole;3,6-di(carbazol-9-yl)-9-dibenzothiophen-4-ylcarbazole;3,6-di(carbazol-9-yl)-9-(8-phenyldibenzothiophen-2-yl)carbazole
CID 159252126
3-carbazol-9-yl-9-[8-[3-(4-phenylphenyl)phenyl]dibenzothiophen-4-yl]carbazole
CID 118349988
3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 118014170
3-(9-dibenzothiophen-4-ylcarbazol-2-yl)-9-phenylcarbazole
CID 70658946
9-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)-3-phenylcarbazole
CID 146725670
3-(6-carbazol-9-yl-8-phenyldibenzothiophen-2-yl)-9-dibenzothiophen-4-ylcarbazole
CID 58059112
3-carbazol-9-yl-9-dibenzothiophen-2-yl-6-(6,9-diphenylcarbazol-3-yl)carbazole
CID 71232534
14-dibenzothiophen-2-yl-5-[4-[3-(14-dibenzothiophen-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-phenylphenyl]phenyl]-9-[3-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 170116120
3,9-bis(9-phenylcarbazol-3-yl)carbazole;4-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]benzonitrile;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 164996360
3-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-[9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 159577303
5-dibenzothiophen-4-yl-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole
CID 167243841

Frequently Asked Questions

What is the IUPAC name of 3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(9-phenylcarbazol-3-yl)carbazole?
The IUPAC name of 3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(9-phenylcarbazol-3-yl)carbazole (CID 159421498) is 3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(9-phenylcarbazol-3-yl)carbazole.
What is the SMILES notation for 3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(9-phenylcarbazol-3-yl)carbazole?
The canonical SMILES for 3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(9-phenylcarbazol-3-yl)carbazole is c1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6cccc7c6sc6ccccc67)ccc54)ccc32)cc1.c1ccc2c(c1)sc1ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6c(c5)c5ccccc5n6-c5ccc6sc7ccccc7c6c5)ccc43)cc12.
What is the InChIKey of 3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(9-phenylcarbazol-3-yl)carbazole?
The InChIKey is LPVBJYOIDVGGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H35N3S2.C54H33N3S/c1-6-16-51-41(11-1)46-31-36(37-22-27-55-47(32-37)42-12-2-7-17-52(42)62(55)39-24-29-59-49(34-39)44-14-4-9-19-57(44)64-59)21-26-54(46)61(51)38-23-28-56-48(33-38)43-13-3-8-18-53(43)63(56)40-25-30-60-50(35-40)45-15-5-10-20-58(45)65-60;1-2-13-36(14-3-1)55-46-20-8-5-17-40(46)45-33-37(27-30-50(45)55)56-47-21-9-4-15-38(47)43-31-34(25-28-49(43)56)35-26-29-51-44(32-35)39-16-6-10-22-48(39)57(51)52-23-12-19-42-41-18-7-11-24-53(41)58-54(42)52/h1-35H;1-33H.
What are the key properties of 3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(9-phenylcarbazol-3-yl)carbazole?
3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(9-phenylcarbazol-3-yl)carbazole has a molecular weight of 1618.04 g/mol, XLogP of 32.39, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(9-phenylcarbazol-3-yl)carbazole is sourced from PubChem (CID 159421498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).