[3,5-bis(2-carbazol-9-yl-6-phenylpyrimidin-4-yl)phenyl]-triphenyl-λ4-sulfane

C68H46N6S — CID 170108878

IUPAC[3,5-bis(2-carbazol-9-yl-6-phenylpyrimidin-4-yl)phenyl]-triphenyl-λ4-sulfane
SMILESc1ccc(-c2cc(-c3cc(-c4cc(-c5ccccc5)nc(-n5c6ccccc6c6ccccc65)n4)cc(S(c4ccccc4)(c4ccccc4)c4ccccc4)c3)nc(-n3c4ccccc4c4ccccc43)n2)cc1
InChIInChI=1S/C68H46N6S/c1-6-24-47(25-7-1)59-45-61(71-67(69-59)73-63-38-20-16-34-55(63)56-35-17-21-39-64(56)73)49-42-50(44-54(43-49)75(51-28-10-3-11-29-51,52-30-12-4-13-31-52)53-32-14-5-15-33-53)62-46-60(48-26-8-2-9-27-48)70-68(72-62)74-65-40-22-18-36-57(65)58-37-19-23-41-66(58)74/h1-46H
InChIKeyMDIMFBQZSRRQNI-UHFFFAOYSA-N
MW979.23 g/mol
LogP17.47
Rot. Bonds10

About [3,5-bis(2-carbazol-9-yl-6-phenylpyrimidin-4-yl)phenyl]-triphenyl-λ4-sulfane

[3,5-bis(2-carbazol-9-yl-6-phenylpyrimidin-4-yl)phenyl]-triphenyl-λ4-sulfane (PubChem CID 170108878) has the molecular formula C68H46N6S and a molecular weight of 979.23 g/mol. Its IUPAC name is [3,5-bis(2-carbazol-9-yl-6-phenylpyrimidin-4-yl)phenyl]-triphenyl-λ4-sulfane.

Molecular Properties

Compound Name[3,5-bis(2-carbazol-9-yl-6-phenylpyrimidin-4-yl)phenyl]-triphenyl-λ4-sulfane
PubChem CID170108878
Molecular FormulaC68H46N6S
Molecular Weight979.23 g/mol
Exact Mass978.35
IUPAC Name[3,5-bis(2-carbazol-9-yl-6-phenylpyrimidin-4-yl)phenyl]-triphenyl-λ4-sulfane
SMILESc1ccc(-c2cc(-c3cc(-c4cc(-c5ccccc5)nc(-n5c6ccccc6c6ccccc65)n4)cc(S(c4ccccc4)(c4ccccc4)c4ccccc4)c3)nc(-n3c4ccccc4c4ccccc43)n2)cc1
InChIInChI=1S/C68H46N6S/c1-6-24-47(25-7-1)59-45-61(71-67(69-59)73-63-38-20-16-34-55(63)56-35-17-21-39-64(56)73)49-42-50(44-54(43-49)75(51-28-10-3-11-29-51,52-30-12-4-13-31-52)53-32-14-5-15-33-53)62-46-60(48-26-8-2-9-27-48)70-68(72-62)74-65-40-22-18-36-57(65)58-37-19-23-41-66(58)74/h1-46H
InChIKeyMDIMFBQZSRRQNI-UHFFFAOYSA-N
XLogP17.47
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.23
LogP ≤ 517.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]carbazole
CID 59194567
[4-[2,6-bis(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenyl-λ4-sulfane
CID 170245583
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
9-(4-carbazol-9-ylphenyl)-14-(4,6-diphenylpyrimidin-2-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-nonaene
CID 140937291
[3-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane
CID 170245107
7-[4-(4-phenylphenyl)phenyl]-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]indolo[2,3-b]carbazole
CID 121385422
[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
9-(4,6-diphenylpyrimidin-2-yl)-3,6-bis(3-phenylphenyl)carbazole
CID 123639414
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
9,14-bis(4,6-diphenylpyrimidin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 70851555
3-[4-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole
CID 90182891
7-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[2,3-b]carbazole
CID 70851639

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(2-carbazol-9-yl-6-phenylpyrimidin-4-yl)phenyl]-triphenyl-λ4-sulfane?
The IUPAC name of [3,5-bis(2-carbazol-9-yl-6-phenylpyrimidin-4-yl)phenyl]-triphenyl-λ4-sulfane (CID 170108878) is [3,5-bis(2-carbazol-9-yl-6-phenylpyrimidin-4-yl)phenyl]-triphenyl-λ4-sulfane.
What is the SMILES notation for [3,5-bis(2-carbazol-9-yl-6-phenylpyrimidin-4-yl)phenyl]-triphenyl-λ4-sulfane?
The canonical SMILES for [3,5-bis(2-carbazol-9-yl-6-phenylpyrimidin-4-yl)phenyl]-triphenyl-λ4-sulfane is c1ccc(-c2cc(-c3cc(-c4cc(-c5ccccc5)nc(-n5c6ccccc6c6ccccc65)n4)cc(S(c4ccccc4)(c4ccccc4)c4ccccc4)c3)nc(-n3c4ccccc4c4ccccc43)n2)cc1.
What is the InChIKey of [3,5-bis(2-carbazol-9-yl-6-phenylpyrimidin-4-yl)phenyl]-triphenyl-λ4-sulfane?
The InChIKey is MDIMFBQZSRRQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H46N6S/c1-6-24-47(25-7-1)59-45-61(71-67(69-59)73-63-38-20-16-34-55(63)56-35-17-21-39-64(56)73)49-42-50(44-54(43-49)75(51-28-10-3-11-29-51,52-30-12-4-13-31-52)53-32-14-5-15-33-53)62-46-60(48-26-8-2-9-27-48)70-68(72-62)74-65-40-22-18-36-57(65)58-37-19-23-41-66(58)74/h1-46H.
What are the key properties of [3,5-bis(2-carbazol-9-yl-6-phenylpyrimidin-4-yl)phenyl]-triphenyl-λ4-sulfane?
[3,5-bis(2-carbazol-9-yl-6-phenylpyrimidin-4-yl)phenyl]-triphenyl-λ4-sulfane has a molecular weight of 979.23 g/mol, XLogP of 17.47, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(2-carbazol-9-yl-6-phenylpyrimidin-4-yl)phenyl]-triphenyl-λ4-sulfane is sourced from PubChem (CID 170108878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).