2-[6-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazole

C79H51N5S — CID 118503289

IUPAC2-[6-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazole
SMILESCC1(C)c2ccc(-c3ccc4c(c3)c3cc(-c5ccc6c(c5)c5cc7c(cc5n6-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c5ccccc5n7-c5ccccc5)ccc3n4-c3ccccc3)cc2-c2cc3sc4ccccc4c3cc21
InChIInChI=1S/C79H51N5S/c1-79(2)66-35-31-50(39-58(66)59-46-77-65(43-67(59)79)57-28-16-18-30-76(57)85-77)51-32-36-71-60(40-51)61-41-52(33-37-72(61)82(71)54-23-11-5-12-24-54)53-34-38-73-62(42-53)64-45-74-63(56-27-15-17-29-70(56)83(74)55-25-13-6-14-26-55)44-75(64)84(73)78-80-68(48-19-7-3-8-20-48)47-69(81-78)49-21-9-4-10-22-49/h3-47H,1-2H3
InChIKeyVTXUFETWLZPAPV-UHFFFAOYSA-N
MW1102.38 g/mol
LogP21.11
Rot. Bonds7

About 2-[6-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazole

2-[6-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazole (PubChem CID 118503289) has the molecular formula C79H51N5S and a molecular weight of 1102.38 g/mol. Its IUPAC name is 2-[6-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazole.

Molecular Properties

Compound Name2-[6-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazole
PubChem CID118503289
Molecular FormulaC79H51N5S
Molecular Weight1102.38 g/mol
Exact Mass1101.39
IUPAC Name2-[6-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazole
SMILESCC1(C)c2ccc(-c3ccc4c(c3)c3cc(-c5ccc6c(c5)c5cc7c(cc5n6-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c5ccccc5n7-c5ccccc5)ccc3n4-c3ccccc3)cc2-c2cc3sc4ccccc4c3cc21
InChIInChI=1S/C79H51N5S/c1-79(2)66-35-31-50(39-58(66)59-46-77-65(43-67(59)79)57-28-16-18-30-76(57)85-77)51-32-36-71-60(40-51)61-41-52(33-37-72(61)82(71)54-23-11-5-12-24-54)53-34-38-73-62(42-53)64-45-74-63(56-27-15-17-29-70(56)83(74)55-25-13-6-14-26-55)44-75(64)84(73)78-80-68(48-19-7-3-8-20-48)47-69(81-78)49-21-9-4-10-22-49/h3-47H,1-2H3
InChIKeyVTXUFETWLZPAPV-UHFFFAOYSA-N
XLogP21.11
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001102.38
LogP ≤ 521.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[6-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazole with MolForge

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Related Compounds

2-[6-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-2-[6-(10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)-9-phenylcarbazol-3-yl]-11-phenylindolo[3,2-b]carbazole;8-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzofuran-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 160684403
8-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzothiophen-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 118503299
8-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 67700869
11-(4-dibenzothiophen-3-yl-6-phenylpyrimidin-2-yl)-5-phenylindolo[3,2-b]carbazole
CID 118154634
5-(4,6-diphenylpyrimidin-2-yl)-7,7-dimethyl-2-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazole
CID 90226957
5-(4,6-diphenylpyrimidin-2-yl)-25-phenyl-15-thia-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene
CID 118301344
3-[6-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]-9,9-dimethylfluoren-3-yl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 118503314
5-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 121465317
10-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-10-yl)-7-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[2,3-b]carbazole
CID 134223402
11-[2-dibenzothiophen-1-yl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzothiolo[3,2-b]carbazole;11-[2-dibenzothiophen-1-yl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-phenylindolo[3,2-b]carbazole;5-(2-dibenzothiophen-2-yl-6-phenylpyrimidin-4-yl)-11,11-dimethylindeno[1,2-b]carbazole
CID 157480045
3-dibenzothiophen-3-yl-9-[4-(3-dibenzothiophen-3-ylcarbazol-9-yl)-6-[3-(3-dibenzothiophen-3-ylcarbazol-9-yl)phenyl]pyrimidin-2-yl]carbazole;3-(9,9-dimethylfluoren-2-yl)-9-[3-[2-[3-[2-(9,9-dimethylfluoren-2-yl)carbazol-9-yl]phenyl]-6-[3-[3-(9,9-dimethylfluoren-2-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]carbazole;methane
CID 162161551
3-dibenzothiophen-4-yl-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole;3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenylcarbazole;7-phenyl-10-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-b]carbazole
CID 158682512

Frequently Asked Questions

What is the IUPAC name of 2-[6-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazole?
The IUPAC name of 2-[6-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazole (CID 118503289) is 2-[6-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazole.
What is the SMILES notation for 2-[6-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazole?
The canonical SMILES for 2-[6-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazole is CC1(C)c2ccc(-c3ccc4c(c3)c3cc(-c5ccc6c(c5)c5cc7c(cc5n6-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c5ccccc5n7-c5ccccc5)ccc3n4-c3ccccc3)cc2-c2cc3sc4ccccc4c3cc21.
What is the InChIKey of 2-[6-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazole?
The InChIKey is VTXUFETWLZPAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H51N5S/c1-79(2)66-35-31-50(39-58(66)59-46-77-65(43-67(59)79)57-28-16-18-30-76(57)85-77)51-32-36-71-60(40-51)61-41-52(33-37-72(61)82(71)54-23-11-5-12-24-54)53-34-38-73-62(42-53)64-45-74-63(56-27-15-17-29-70(56)83(74)55-25-13-6-14-26-55)44-75(64)84(73)78-80-68(48-19-7-3-8-20-48)47-69(81-78)49-21-9-4-10-22-49/h3-47H,1-2H3.
What are the key properties of 2-[6-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazole?
2-[6-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazole has a molecular weight of 1102.38 g/mol, XLogP of 21.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazole is sourced from PubChem (CID 118503289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).