4,8-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine

C70H42N6S — CID 135163811

IUPAC4,8-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccccc6n(-c6ccc7sc8c(-n9c%10ccccc%10c%10ccc(-c%11ccc%12c(c%11)c%11ccccc%11n%12-c%11ccccc%11)cc%109)ncnc8c7c6)c5c4)ccc32)cc1
InChIInChI=1S/C70H42N6S/c1-3-15-47(16-4-1)73-60-24-12-9-21-52(60)56-37-43(29-34-63(56)73)45-27-32-54-50-19-7-11-23-59(50)75(65(54)39-45)49-31-36-67-58(41-49)68-69(77-67)70(72-42-71-68)76-62-26-14-8-20-51(62)55-33-28-46(40-66(55)76)44-30-35-64-57(38-44)53-22-10-13-25-61(53)74(64)48-17-5-2-6-18-48/h1-42H
InChIKeyYUIJAJHIDLACML-UHFFFAOYSA-N
MW999.22 g/mol
LogP18.57
Rot. Bonds6

About 4,8-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine

4,8-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 135163811) has the molecular formula C70H42N6S and a molecular weight of 999.22 g/mol. Its IUPAC name is 4,8-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4,8-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID135163811
Molecular FormulaC70H42N6S
Molecular Weight999.22 g/mol
Exact Mass998.32
IUPAC Name4,8-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccccc6n(-c6ccc7sc8c(-n9c%10ccccc%10c%10ccc(-c%11ccc%12c(c%11)c%11ccccc%11n%12-c%11ccccc%11)cc%109)ncnc8c7c6)c5c4)ccc32)cc1
InChIInChI=1S/C70H42N6S/c1-3-15-47(16-4-1)73-60-24-12-9-21-52(60)56-37-43(29-34-63(56)73)45-27-32-54-50-19-7-11-23-59(50)75(65(54)39-45)49-31-36-67-58(41-49)68-69(77-67)70(72-42-71-68)76-62-26-14-8-20-51(62)55-33-28-46(40-66(55)76)44-30-35-64-57(38-44)53-22-10-13-25-61(53)74(64)48-17-5-2-6-18-48/h1-42H
InChIKeyYUIJAJHIDLACML-UHFFFAOYSA-N
XLogP18.57
TPSA45.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.22
LogP ≤ 518.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,8-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4,8-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 135163811) is 4,8-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4,8-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4,8-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccccc6n(-c6ccc7sc8c(-n9c%10ccccc%10c%10ccc(-c%11ccc%12c(c%11)c%11ccccc%11n%12-c%11ccccc%11)cc%109)ncnc8c7c6)c5c4)ccc32)cc1.
What is the InChIKey of 4,8-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is YUIJAJHIDLACML-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H42N6S/c1-3-15-47(16-4-1)73-60-24-12-9-21-52(60)56-37-43(29-34-63(56)73)45-27-32-54-50-19-7-11-23-59(50)75(65(54)39-45)49-31-36-67-58(41-49)68-69(77-67)70(72-42-71-68)76-62-26-14-8-20-51(62)55-33-28-46(40-66(55)76)44-30-35-64-57(38-44)53-22-10-13-25-61(53)74(64)48-17-5-2-6-18-48/h1-42H.
What are the key properties of 4,8-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine?
4,8-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 999.22 g/mol, XLogP of 18.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 135163811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).