[4-[2,6-bis(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenyl-λ4-sulfane

C76H50N6S — CID 170245583

IUPAC[4-[2,6-bis(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenyl-λ4-sulfane
SMILESc1ccc(S(c2ccccc2)(c2ccccc2)c2ccc(-c3cc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)nc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)n3)cc2)cc1
InChIInChI=1S/C76H50N6S/c1-4-22-54(23-5-1)83(55-24-6-2-7-25-55,56-26-8-3-9-27-56)57-44-40-51(41-45-57)66-50-75(81-71-38-20-14-32-62(71)64-48-52(42-46-73(64)81)79-67-34-16-10-28-58(67)59-29-11-17-35-68(59)79)78-76(77-66)82-72-39-21-15-33-63(72)65-49-53(43-47-74(65)82)80-69-36-18-12-30-60(69)61-31-13-19-37-70(61)80/h1-50H
InChIKeyUXVOXQQPNSHWCK-UHFFFAOYSA-N
MW1079.35 g/mol
LogP19.87
Rot. Bonds9

About [4-[2,6-bis(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenyl-λ4-sulfane

[4-[2,6-bis(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenyl-λ4-sulfane (PubChem CID 170245583) has the molecular formula C76H50N6S and a molecular weight of 1079.35 g/mol. Its IUPAC name is [4-[2,6-bis(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenyl-λ4-sulfane.

Molecular Properties

Compound Name[4-[2,6-bis(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenyl-λ4-sulfane
PubChem CID170245583
Molecular FormulaC76H50N6S
Molecular Weight1079.35 g/mol
Exact Mass1078.38
IUPAC Name[4-[2,6-bis(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenyl-λ4-sulfane
SMILESc1ccc(S(c2ccccc2)(c2ccccc2)c2ccc(-c3cc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)nc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)n3)cc2)cc1
InChIInChI=1S/C76H50N6S/c1-4-22-54(23-5-1)83(55-24-6-2-7-25-55,56-26-8-3-9-27-56)57-44-40-51(41-45-57)66-50-75(81-71-38-20-14-32-62(71)64-48-52(42-46-73(64)81)79-67-34-16-10-28-58(67)59-29-11-17-35-68(59)79)78-76(77-66)82-72-39-21-15-33-63(72)65-49-53(43-47-74(65)82)80-69-36-18-12-30-60(69)61-31-13-19-37-70(61)80/h1-50H
InChIKeyUXVOXQQPNSHWCK-UHFFFAOYSA-N
XLogP19.87
TPSA45.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001079.35
LogP ≤ 519.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[2-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenylsilane
CID 169282017
[4-[6-(2-carbazol-9-ylcarbazol-9-yl)-2-(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenylsilane
CID 169282069
9-[9-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-[3-(triphenyl-λ4-sulfanyl)phenyl]pyrimidin-2-yl]carbazol-2-yl]carbazole-3-carbonitrile
CID 170245493
9-[2-carbazol-9-yl-6-[4-[3-[4-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-5-(4-phenylphenyl)phenyl]phenyl]pyrimidin-4-yl]carbazole
CID 58943683
3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-triphenylen-2-ylcarbazole
CID 88559249
[3,5-bis(2-carbazol-9-yl-6-phenylpyrimidin-4-yl)phenyl]-triphenyl-λ4-sulfane
CID 170108878
3-carbazol-9-yl-9-(2,6-diphenylpyrimidin-4-yl)carbazole;3-carbazol-9-yl-9-(2-phenyl-6-pyridin-4-ylpyrimidin-4-yl)carbazole;3-carbazol-9-yl-9-(4-phenyl-6-pyridin-4-yl-1,3,5-triazin-2-yl)carbazole
CID 159118806
3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenanthren-3-ylcarbazole
CID 88559257
[3-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane
CID 170245107
9-(2,6-diphenylpyrimidin-4-yl)-2-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]carbazole;9-(2,6-diphenylpyrimidin-4-yl)-2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazole;2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 158761095
triphenyl-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]-λ4-sulfane
CID 167052172
9-[7-[2,6-bis[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]-9,9-dimethylfluoren-2-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 126630678

Frequently Asked Questions

What is the IUPAC name of [4-[2,6-bis(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenyl-λ4-sulfane?
The IUPAC name of [4-[2,6-bis(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenyl-λ4-sulfane (CID 170245583) is [4-[2,6-bis(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenyl-λ4-sulfane.
What is the SMILES notation for [4-[2,6-bis(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenyl-λ4-sulfane?
The canonical SMILES for [4-[2,6-bis(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenyl-λ4-sulfane is c1ccc(S(c2ccccc2)(c2ccccc2)c2ccc(-c3cc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)nc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)n3)cc2)cc1.
What is the InChIKey of [4-[2,6-bis(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenyl-λ4-sulfane?
The InChIKey is UXVOXQQPNSHWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H50N6S/c1-4-22-54(23-5-1)83(55-24-6-2-7-25-55,56-26-8-3-9-27-56)57-44-40-51(41-45-57)66-50-75(81-71-38-20-14-32-62(71)64-48-52(42-46-73(64)81)79-67-34-16-10-28-58(67)59-29-11-17-35-68(59)79)78-76(77-66)82-72-39-21-15-33-63(72)65-49-53(43-47-74(65)82)80-69-36-18-12-30-60(69)61-31-13-19-37-70(61)80/h1-50H.
What are the key properties of [4-[2,6-bis(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenyl-λ4-sulfane?
[4-[2,6-bis(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenyl-λ4-sulfane has a molecular weight of 1079.35 g/mol, XLogP of 19.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,6-bis(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenyl-λ4-sulfane is sourced from PubChem (CID 170245583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).