[3-[4-carbazol-9-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-5-[phenyl-bis(3-phenylphenyl)-λ4-sulfanyl]phenyl]-phenyl-bis(3-phenylphenyl)-λ4-sulfane

C94H67N3S2 — CID 170122596

IUPAC[3-[4-carbazol-9-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-5-[phenyl-bis(3-phenylphenyl)-λ4-sulfanyl]phenyl]-phenyl-bis(3-phenylphenyl)-λ4-sulfane
SMILESc1ccc(-c2cccc(-c3cc(-n4c5ccccc5c5ccccc54)nc(-c4cc(S(c5ccccc5)(c5cccc(-c6ccccc6)c5)c5cccc(-c6ccccc6)c5)cc(S(c5ccccc5)(c5cccc(-c6ccccc6)c5)c5cccc(-c6ccccc6)c5)c4)n3)c2)cc1
InChIInChI=1S/C94H67N3S2/c1-8-31-68(32-9-1)73-41-26-46-78(59-73)90-67-93(97-91-57-24-22-55-88(91)89-56-23-25-58-92(89)97)96-94(95-90)79-64-86(98(80-47-18-6-19-48-80,82-51-27-42-74(60-82)69-33-10-2-11-34-69)83-52-28-43-75(61-83)70-35-12-3-13-36-70)66-87(65-79)99(81-49-20-7-21-50-81,84-53-29-44-76(62-84)71-37-14-4-15-38-71)85-54-30-45-77(63-85)72-39-16-5-17-40-72/h1-67H
InChIKeyZRBJWZYANYVUEE-UHFFFAOYSA-N
MW1302.73 g/mol
LogP25.92
Rot. Bonds16

About [3-[4-carbazol-9-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-5-[phenyl-bis(3-phenylphenyl)-λ4-sulfanyl]phenyl]-phenyl-bis(3-phenylphenyl)-λ4-sulfane

[3-[4-carbazol-9-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-5-[phenyl-bis(3-phenylphenyl)-λ4-sulfanyl]phenyl]-phenyl-bis(3-phenylphenyl)-λ4-sulfane (PubChem CID 170122596) has the molecular formula C94H67N3S2 and a molecular weight of 1302.73 g/mol. Its IUPAC name is [3-[4-carbazol-9-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-5-[phenyl-bis(3-phenylphenyl)-λ4-sulfanyl]phenyl]-phenyl-bis(3-phenylphenyl)-λ4-sulfane.

Molecular Properties

Compound Name[3-[4-carbazol-9-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-5-[phenyl-bis(3-phenylphenyl)-λ4-sulfanyl]phenyl]-phenyl-bis(3-phenylphenyl)-λ4-sulfane
PubChem CID170122596
Molecular FormulaC94H67N3S2
Molecular Weight1302.73 g/mol
Exact Mass1301.48
IUPAC Name[3-[4-carbazol-9-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-5-[phenyl-bis(3-phenylphenyl)-λ4-sulfanyl]phenyl]-phenyl-bis(3-phenylphenyl)-λ4-sulfane
SMILESc1ccc(-c2cccc(-c3cc(-n4c5ccccc5c5ccccc54)nc(-c4cc(S(c5ccccc5)(c5cccc(-c6ccccc6)c5)c5cccc(-c6ccccc6)c5)cc(S(c5ccccc5)(c5cccc(-c6ccccc6)c5)c5cccc(-c6ccccc6)c5)c4)n3)c2)cc1
InChIInChI=1S/C94H67N3S2/c1-8-31-68(32-9-1)73-41-26-46-78(59-73)90-67-93(97-91-57-24-22-55-88(91)89-56-23-25-58-92(89)97)96-94(95-90)79-64-86(98(80-47-18-6-19-48-80,82-51-27-42-74(60-82)69-33-10-2-11-34-69)83-52-28-43-75(61-83)70-35-12-3-13-36-70)66-87(65-79)99(81-49-20-7-21-50-81,84-53-29-44-76(62-84)71-37-14-4-15-38-71)85-54-30-45-77(63-85)72-39-16-5-17-40-72/h1-67H
InChIKeyZRBJWZYANYVUEE-UHFFFAOYSA-N
XLogP25.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001302.73
LogP ≤ 525.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[4-carbazol-9-yl-6-(3-phenylcarbazol-9-yl)pyrimidin-2-yl]-5-[tris(3-phenylphenyl)-λ4-sulfanyl]phenyl]-tris(3-phenylphenyl)-λ4-sulfane
CID 170122507
[3-[4-carbazol-9-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-5-tris(4-phenylphenyl)silylphenyl]-tris(4-phenylphenyl)silane
CID 169031868
9-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole;9-[6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenylpyrimidin-4-yl]carbazole
CID 163788873
[3-[4-carbazol-9-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-5-[phenyl-bis(4-phenylphenyl)silyl]phenyl]-phenyl-bis(4-phenylphenyl)silane
CID 169031756
9-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]-3-[9-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]carbazol-3-yl]carbazole
CID 126700362
9-[2-carbazol-9-yl-6-[3-[3-[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-5-phenylphenyl]phenyl]pyrimidin-4-yl]carbazole
CID 58943440
3-[9-[2-phenyl-6-[3-[4-[4-[3-[6-phenyl-2-[3-[9-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]carbazol-9-yl]pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]pyrimidin-4-yl]carbazol-3-yl]-9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole
CID 137445193
5-phenyl-11-[6-phenyl-2-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]indolo[3,2-b]carbazole
CID 139496867
9-[6-carbazol-9-yl-2-[4,6-di(carbazol-9-yl)pyrimidin-2-yl]pyrimidin-4-yl]-3-[3-[2-(4,6-diphenylpyrimidin-2-yl)-6-phenylpyrimidin-4-yl]phenyl]carbazole
CID 146379780
[3-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane
CID 170245107
[3-[6-carbazol-9-yl-2-[3-[4-phenyl-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]phenyl]pyrimidin-4-yl]phenyl]-triphenylsilane
CID 158779679
[3,5-bis(2-carbazol-9-yl-6-phenylpyrimidin-4-yl)phenyl]-triphenyl-λ4-sulfane
CID 170108878

Frequently Asked Questions

What is the IUPAC name of [3-[4-carbazol-9-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-5-[phenyl-bis(3-phenylphenyl)-λ4-sulfanyl]phenyl]-phenyl-bis(3-phenylphenyl)-λ4-sulfane?
The IUPAC name of [3-[4-carbazol-9-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-5-[phenyl-bis(3-phenylphenyl)-λ4-sulfanyl]phenyl]-phenyl-bis(3-phenylphenyl)-λ4-sulfane (CID 170122596) is [3-[4-carbazol-9-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-5-[phenyl-bis(3-phenylphenyl)-λ4-sulfanyl]phenyl]-phenyl-bis(3-phenylphenyl)-λ4-sulfane.
What is the SMILES notation for [3-[4-carbazol-9-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-5-[phenyl-bis(3-phenylphenyl)-λ4-sulfanyl]phenyl]-phenyl-bis(3-phenylphenyl)-λ4-sulfane?
The canonical SMILES for [3-[4-carbazol-9-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-5-[phenyl-bis(3-phenylphenyl)-λ4-sulfanyl]phenyl]-phenyl-bis(3-phenylphenyl)-λ4-sulfane is c1ccc(-c2cccc(-c3cc(-n4c5ccccc5c5ccccc54)nc(-c4cc(S(c5ccccc5)(c5cccc(-c6ccccc6)c5)c5cccc(-c6ccccc6)c5)cc(S(c5ccccc5)(c5cccc(-c6ccccc6)c5)c5cccc(-c6ccccc6)c5)c4)n3)c2)cc1.
What is the InChIKey of [3-[4-carbazol-9-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-5-[phenyl-bis(3-phenylphenyl)-λ4-sulfanyl]phenyl]-phenyl-bis(3-phenylphenyl)-λ4-sulfane?
The InChIKey is ZRBJWZYANYVUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H67N3S2/c1-8-31-68(32-9-1)73-41-26-46-78(59-73)90-67-93(97-91-57-24-22-55-88(91)89-56-23-25-58-92(89)97)96-94(95-90)79-64-86(98(80-47-18-6-19-48-80,82-51-27-42-74(60-82)69-33-10-2-11-34-69)83-52-28-43-75(61-83)70-35-12-3-13-36-70)66-87(65-79)99(81-49-20-7-21-50-81,84-53-29-44-76(62-84)71-37-14-4-15-38-71)85-54-30-45-77(63-85)72-39-16-5-17-40-72/h1-67H.
What are the key properties of [3-[4-carbazol-9-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-5-[phenyl-bis(3-phenylphenyl)-λ4-sulfanyl]phenyl]-phenyl-bis(3-phenylphenyl)-λ4-sulfane?
[3-[4-carbazol-9-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-5-[phenyl-bis(3-phenylphenyl)-λ4-sulfanyl]phenyl]-phenyl-bis(3-phenylphenyl)-λ4-sulfane has a molecular weight of 1302.73 g/mol, XLogP of 25.92, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-carbazol-9-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-5-[phenyl-bis(3-phenylphenyl)-λ4-sulfanyl]phenyl]-phenyl-bis(3-phenylphenyl)-λ4-sulfane is sourced from PubChem (CID 170122596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).