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

C70H42N6S — CID 135163796

IUPAC4,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5sc6c(-n7c8ccccc8c8cc(-c9ccc%10c(c9)c9ccccc9n%10-c9ccccc9)ccc87)ncnc6c5c4)ccc32)cc1
InChIInChI=1S/C70H42N6S/c1-3-15-47(16-4-1)73-59-23-11-7-19-50(59)54-37-43(27-32-63(54)73)45-29-34-65-56(39-45)52-21-9-13-25-61(52)75(65)49-31-36-67-58(41-49)68-69(77-67)70(72-42-71-68)76-62-26-14-10-22-53(62)57-40-46(30-35-66(57)76)44-28-33-64-55(38-44)51-20-8-12-24-60(51)74(64)48-17-5-2-6-18-48/h1-42H
InChIKeyQAGRYMDHZBUWCZ-UHFFFAOYSA-N
MW999.22 g/mol
LogP18.57
Rot. Bonds6

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

4,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 135163796) has the molecular formula C70H42N6S and a molecular weight of 999.22 g/mol. Its IUPAC name is 4,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID135163796
Molecular FormulaC70H42N6S
Molecular Weight999.22 g/mol
Exact Mass998.32
IUPAC Name4,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5sc6c(-n7c8ccccc8c8cc(-c9ccc%10c(c9)c9ccccc9n%10-c9ccccc9)ccc87)ncnc6c5c4)ccc32)cc1
InChIInChI=1S/C70H42N6S/c1-3-15-47(16-4-1)73-59-23-11-7-19-50(59)54-37-43(27-32-63(54)73)45-29-34-65-56(39-45)52-21-9-13-25-61(52)75(65)49-31-36-67-58(41-49)68-69(77-67)70(72-42-71-68)76-62-26-14-10-22-53(62)57-40-46(30-35-66(57)76)44-28-33-64-55(38-44)51-20-8-12-24-60(51)74(64)48-17-5-2-6-18-48/h1-42H
InChIKeyQAGRYMDHZBUWCZ-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[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 135163796) is 4,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5sc6c(-n7c8ccccc8c8cc(-c9ccc%10c(c9)c9ccccc9n%10-c9ccccc9)ccc87)ncnc6c5c4)ccc32)cc1.
What is the InChIKey of 4,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is QAGRYMDHZBUWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H42N6S/c1-3-15-47(16-4-1)73-59-23-11-7-19-50(59)54-37-43(27-32-63(54)73)45-29-34-65-56(39-45)52-21-9-13-25-61(52)75(65)49-31-36-67-58(41-49)68-69(77-67)70(72-42-71-68)76-62-26-14-10-22-53(62)57-40-46(30-35-66(57)76)44-28-33-64-55(38-44)51-20-8-12-24-60(51)74(64)48-17-5-2-6-18-48/h1-42H.
What are the key properties of 4,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine?
4,8-bis[3-(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[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 135163796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).