4-phenyl-2-[3-(11-phenylbenzo[a]carbazol-8-yl)-5-[5-phenyl-2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]benzo[b]carbazol-9-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine

C88H52N6S2 — CID 163655492

IUPAC4-phenyl-2-[3-(11-phenylbenzo[a]carbazol-8-yl)-5-[5-phenyl-2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]benzo[b]carbazol-9-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)c4cc6cc(-c7cc(-c8ccc9c(c8)c8ccc%10ccccc%10c8n9-c8ccccc8)cc(-c8nc(-c9ccccc9)c9c(n8)sc8ccccc89)c7)ccc6cc4n5-c4ccccc4)c3)nc3sc4ccccc4c23)cc1
InChIInChI=1S/C88H52N6S2/c1-5-21-54(22-6-1)82-80-70-32-15-17-34-78(70)95-87(80)91-85(89-82)61-26-19-25-56(44-61)58-39-42-75-73(49-58)74-51-64-45-57(36-37-60(64)52-77(74)93(75)66-27-9-3-10-28-66)62-46-63(48-65(47-62)86-90-83(55-23-7-2-8-24-55)81-71-33-16-18-35-79(71)96-88(81)92-86)59-40-43-76-72(50-59)69-41-38-53-20-13-14-31-68(53)84(69)94(76)67-29-11-4-12-30-67/h1-52H
InChIKeyIPWMGAKFUDJENR-UHFFFAOYSA-N
MW1257.56 g/mol
LogP24.17
Rot. Bonds9

About 4-phenyl-2-[3-(11-phenylbenzo[a]carbazol-8-yl)-5-[5-phenyl-2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]benzo[b]carbazol-9-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine

4-phenyl-2-[3-(11-phenylbenzo[a]carbazol-8-yl)-5-[5-phenyl-2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]benzo[b]carbazol-9-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 163655492) has the molecular formula C88H52N6S2 and a molecular weight of 1257.56 g/mol. Its IUPAC name is 4-phenyl-2-[3-(11-phenylbenzo[a]carbazol-8-yl)-5-[5-phenyl-2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]benzo[b]carbazol-9-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-phenyl-2-[3-(11-phenylbenzo[a]carbazol-8-yl)-5-[5-phenyl-2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]benzo[b]carbazol-9-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID163655492
Molecular FormulaC88H52N6S2
Molecular Weight1257.56 g/mol
Exact Mass1256.37
IUPAC Name4-phenyl-2-[3-(11-phenylbenzo[a]carbazol-8-yl)-5-[5-phenyl-2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]benzo[b]carbazol-9-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)c4cc6cc(-c7cc(-c8ccc9c(c8)c8ccc%10ccccc%10c8n9-c8ccccc8)cc(-c8nc(-c9ccccc9)c9c(n8)sc8ccccc89)c7)ccc6cc4n5-c4ccccc4)c3)nc3sc4ccccc4c23)cc1
InChIInChI=1S/C88H52N6S2/c1-5-21-54(22-6-1)82-80-70-32-15-17-34-78(70)95-87(80)91-85(89-82)61-26-19-25-56(44-61)58-39-42-75-73(49-58)74-51-64-45-57(36-37-60(64)52-77(74)93(75)66-27-9-3-10-28-66)62-46-63(48-65(47-62)86-90-83(55-23-7-2-8-24-55)81-71-33-16-18-35-79(71)96-88(81)92-86)59-40-43-76-72(50-59)69-41-38-53-20-13-14-31-68(53)84(69)94(76)67-29-11-4-12-30-67/h1-52H
InChIKeyIPWMGAKFUDJENR-UHFFFAOYSA-N
XLogP24.17
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001257.56
LogP ≤ 524.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-phenyl-2-[3-(11-phenylbenzo[a]carbazol-8-yl)-5-[5-phenyl-2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]benzo[b]carbazol-9-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[3-(11-phenylbenzo[a]carbazol-8-yl)-5-[5-phenyl-2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]benzo[b]carbazol-9-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-phenyl-2-[3-(11-phenylbenzo[a]carbazol-8-yl)-5-[5-phenyl-2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]benzo[b]carbazol-9-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine (CID 163655492) is 4-phenyl-2-[3-(11-phenylbenzo[a]carbazol-8-yl)-5-[5-phenyl-2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]benzo[b]carbazol-9-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-phenyl-2-[3-(11-phenylbenzo[a]carbazol-8-yl)-5-[5-phenyl-2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]benzo[b]carbazol-9-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-phenyl-2-[3-(11-phenylbenzo[a]carbazol-8-yl)-5-[5-phenyl-2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]benzo[b]carbazol-9-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)c4cc6cc(-c7cc(-c8ccc9c(c8)c8ccc%10ccccc%10c8n9-c8ccccc8)cc(-c8nc(-c9ccccc9)c9c(n8)sc8ccccc89)c7)ccc6cc4n5-c4ccccc4)c3)nc3sc4ccccc4c23)cc1.
What is the InChIKey of 4-phenyl-2-[3-(11-phenylbenzo[a]carbazol-8-yl)-5-[5-phenyl-2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]benzo[b]carbazol-9-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is IPWMGAKFUDJENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H52N6S2/c1-5-21-54(22-6-1)82-80-70-32-15-17-34-78(70)95-87(80)91-85(89-82)61-26-19-25-56(44-61)58-39-42-75-73(49-58)74-51-64-45-57(36-37-60(64)52-77(74)93(75)66-27-9-3-10-28-66)62-46-63(48-65(47-62)86-90-83(55-23-7-2-8-24-55)81-71-33-16-18-35-79(71)96-88(81)92-86)59-40-43-76-72(50-59)69-41-38-53-20-13-14-31-68(53)84(69)94(76)67-29-11-4-12-30-67/h1-52H.
What are the key properties of 4-phenyl-2-[3-(11-phenylbenzo[a]carbazol-8-yl)-5-[5-phenyl-2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]benzo[b]carbazol-9-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
4-phenyl-2-[3-(11-phenylbenzo[a]carbazol-8-yl)-5-[5-phenyl-2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]benzo[b]carbazol-9-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 1257.56 g/mol, XLogP of 24.17, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[3-(11-phenylbenzo[a]carbazol-8-yl)-5-[5-phenyl-2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]benzo[b]carbazol-9-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 163655492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).