3,6-ditert-butyl-9-[3-[8-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]dibenzothiophen-2-yl]phenyl]carbazole

C64H62N2S — CID 67473630

IUPAC3,6-ditert-butyl-9-[3-[8-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]dibenzothiophen-2-yl]phenyl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(-c2ccc3sc4ccc(-c5cccc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)c5)cc4c3c2)c1
InChIInChI=1S/C64H62N2S/c1-61(2,3)43-21-25-55-49(35-43)50-36-44(62(4,5)6)22-26-56(50)65(55)47-17-13-15-39(31-47)41-19-29-59-53(33-41)54-34-42(20-30-60(54)67-59)40-16-14-18-48(32-40)66-57-27-23-45(63(7,8)9)37-51(57)52-38-46(64(10,11)12)24-28-58(52)66/h13-38H,1-12H3
InChIKeyXMBXDUKDLSHGNY-UHFFFAOYSA-N
MW891.28 g/mol
LogP18.77
Rot. Bonds4

About 3,6-ditert-butyl-9-[3-[8-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]dibenzothiophen-2-yl]phenyl]carbazole

3,6-ditert-butyl-9-[3-[8-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]dibenzothiophen-2-yl]phenyl]carbazole (PubChem CID 67473630) has the molecular formula C64H62N2S and a molecular weight of 891.28 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[3-[8-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]dibenzothiophen-2-yl]phenyl]carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-9-[3-[8-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]dibenzothiophen-2-yl]phenyl]carbazole
PubChem CID67473630
Molecular FormulaC64H62N2S
Molecular Weight891.28 g/mol
Exact Mass890.46
IUPAC Name3,6-ditert-butyl-9-[3-[8-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]dibenzothiophen-2-yl]phenyl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(-c2ccc3sc4ccc(-c5cccc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)c5)cc4c3c2)c1
InChIInChI=1S/C64H62N2S/c1-61(2,3)43-21-25-55-49(35-43)50-36-44(62(4,5)6)22-26-56(50)65(55)47-17-13-15-39(31-47)41-19-29-59-53(33-41)54-34-42(20-30-60(54)67-59)40-16-14-18-48(32-40)66-57-27-23-45(63(7,8)9)37-51(57)52-38-46(64(10,11)12)24-28-58(52)66/h13-38H,1-12H3
InChIKeyXMBXDUKDLSHGNY-UHFFFAOYSA-N
XLogP18.77
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.28
LogP ≤ 518.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(8-phenyldibenzothiophen-2-yl)-9-[3-(3-phenylphenyl)phenyl]carbazole
CID 118488408
3-[3-[3-(3-carbazol-9-ylphenyl)carbazol-9-yl]phenyl]-9-[3-[3-(3-dibenzothiophen-2-ylphenyl)carbazol-9-yl]phenyl]carbazole
CID 163777436
7-[9-[3-(4-tert-butylphenyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-b]carbazole
CID 167260204
3,6-ditert-butyl-9-[3-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]carbazole;9-[3-[3-(3,6-difluorocarbazol-9-yl)phenyl]phenyl]-3,6-difluorocarbazole;9-[3-[3-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-3,6-diphenylcarbazole
CID 158767431
3-[9-(3-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 138475005
3-tert-butyl-6-deuterio-9-[3-[3-(3,6-dideuteriocarbazol-9-yl)phenyl]phenyl]carbazole
CID 59399854
9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazole;ethane;3-phenyl-9-[3-(3-phenylcarbazol-9-yl)phenyl]carbazole
CID 144750087
9-[3-(3-carbazol-9-ylphenyl)phenyl]-3-(1,1,1-trideuterio-2-methylpropan-2-yl)carbazole
CID 88594409
3-[9-[3-[3-(4-tert-butylphenyl)phenyl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 167259635
3-tert-butyl-9-[3-(3-carbazol-9-ylphenyl)phenyl]-6-tritylcarbazole
CID 142391271
3,6-di(dibenzothiophen-2-yl)-9-phenylcarbazole
CID 135131439
3-dibenzothiophen-2-yl-9-(3,5-diphenylphenyl)carbazole;3-dibenzothiophen-2-yl-9-[4-(4-phenylphenyl)phenyl]carbazole;3-dibenzothiophen-2-yl-9-[3-[3-(3-phenylphenyl)phenyl]phenyl]carbazole
CID 158633685

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[3-[8-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]dibenzothiophen-2-yl]phenyl]carbazole?
The IUPAC name of 3,6-ditert-butyl-9-[3-[8-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]dibenzothiophen-2-yl]phenyl]carbazole (CID 67473630) is 3,6-ditert-butyl-9-[3-[8-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]dibenzothiophen-2-yl]phenyl]carbazole.
What is the SMILES notation for 3,6-ditert-butyl-9-[3-[8-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]dibenzothiophen-2-yl]phenyl]carbazole?
The canonical SMILES for 3,6-ditert-butyl-9-[3-[8-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]dibenzothiophen-2-yl]phenyl]carbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(-c2ccc3sc4ccc(-c5cccc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)c5)cc4c3c2)c1.
What is the InChIKey of 3,6-ditert-butyl-9-[3-[8-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]dibenzothiophen-2-yl]phenyl]carbazole?
The InChIKey is XMBXDUKDLSHGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H62N2S/c1-61(2,3)43-21-25-55-49(35-43)50-36-44(62(4,5)6)22-26-56(50)65(55)47-17-13-15-39(31-47)41-19-29-59-53(33-41)54-34-42(20-30-60(54)67-59)40-16-14-18-48(32-40)66-57-27-23-45(63(7,8)9)37-51(57)52-38-46(64(10,11)12)24-28-58(52)66/h13-38H,1-12H3.
What are the key properties of 3,6-ditert-butyl-9-[3-[8-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]dibenzothiophen-2-yl]phenyl]carbazole?
3,6-ditert-butyl-9-[3-[8-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]dibenzothiophen-2-yl]phenyl]carbazole has a molecular weight of 891.28 g/mol, XLogP of 18.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9-[3-[8-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]dibenzothiophen-2-yl]phenyl]carbazole is sourced from PubChem (CID 67473630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).