9-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)quinolin-6-yl]-2-(12-pyridin-4-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-4-yl-[1]benzothiolo[2,3-a]carbazole

C72H39N7S3 — CID 130369693

IUPAC9-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)quinolin-6-yl]-2-(12-pyridin-4-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-4-yl-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc2c(c1)sc1c2ccc2c3ccccc3n(-c3ccnc4ccc(-c5ccc6c(c5)sc5c6ccc6c7ccc(-c8ccc9sc%10c(ccc%11c%12ccccc%12n(-c%12ccncc%12)c%11%10)c9c8)cc7n(-c7ccncn7)c65)cc34)c21
InChIInChI=1S/C72H39N7S3/c1-4-10-59-45(7-1)50-21-24-55-56-35-41(16-26-64(56)81-72(55)67(50)77(59)44-27-31-73-32-28-44)42-13-17-47-52-20-23-54-49-18-14-43(38-65(49)82-71(54)69(52)79(62(47)37-42)66-30-33-74-39-76-66)40-15-25-58-57(36-40)61(29-34-75-58)78-60-11-5-2-8-46(60)51-19-22-53-48-9-3-6-12-63(48)80-70(53)68(51)78/h1-39H
InChIKeyGWOADVHCMQHZMI-UHFFFAOYSA-N
MW1098.35 g/mol
LogP20.15
Rot. Bonds5

About 9-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)quinolin-6-yl]-2-(12-pyridin-4-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-4-yl-[1]benzothiolo[2,3-a]carbazole

9-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)quinolin-6-yl]-2-(12-pyridin-4-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-4-yl-[1]benzothiolo[2,3-a]carbazole (PubChem CID 130369693) has the molecular formula C72H39N7S3 and a molecular weight of 1098.35 g/mol. Its IUPAC name is 9-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)quinolin-6-yl]-2-(12-pyridin-4-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-4-yl-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name9-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)quinolin-6-yl]-2-(12-pyridin-4-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-4-yl-[1]benzothiolo[2,3-a]carbazole
PubChem CID130369693
Molecular FormulaC72H39N7S3
Molecular Weight1098.35 g/mol
Exact Mass1097.24
IUPAC Name9-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)quinolin-6-yl]-2-(12-pyridin-4-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-4-yl-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc2c(c1)sc1c2ccc2c3ccccc3n(-c3ccnc4ccc(-c5ccc6c(c5)sc5c6ccc6c7ccc(-c8ccc9sc%10c(ccc%11c%12ccccc%12n(-c%12ccncc%12)c%11%10)c9c8)cc7n(-c7ccncn7)c65)cc34)c21
InChIInChI=1S/C72H39N7S3/c1-4-10-59-45(7-1)50-21-24-55-56-35-41(16-26-64(56)81-72(55)67(50)77(59)44-27-31-73-32-28-44)42-13-17-47-52-20-23-54-49-18-14-43(38-65(49)82-71(54)69(52)79(62(47)37-42)66-30-33-74-39-76-66)40-15-25-58-57(36-40)61(29-34-75-58)78-60-11-5-2-8-46(60)51-19-22-53-48-9-3-6-12-63(48)80-70(53)68(51)78/h1-39H
InChIKeyGWOADVHCMQHZMI-UHFFFAOYSA-N
XLogP20.15
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001098.35
LogP ≤ 520.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 9-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)quinolin-6-yl]-2-(12-pyridin-4-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-4-yl-[1]benzothiolo[2,3-a]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)quinolin-6-yl]-2-(12-pyridin-4-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-4-yl-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 9-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)quinolin-6-yl]-2-(12-pyridin-4-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-4-yl-[1]benzothiolo[2,3-a]carbazole (CID 130369693) is 9-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)quinolin-6-yl]-2-(12-pyridin-4-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-4-yl-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 9-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)quinolin-6-yl]-2-(12-pyridin-4-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-4-yl-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 9-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)quinolin-6-yl]-2-(12-pyridin-4-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-4-yl-[1]benzothiolo[2,3-a]carbazole is c1ccc2c(c1)sc1c2ccc2c3ccccc3n(-c3ccnc4ccc(-c5ccc6c(c5)sc5c6ccc6c7ccc(-c8ccc9sc%10c(ccc%11c%12ccccc%12n(-c%12ccncc%12)c%11%10)c9c8)cc7n(-c7ccncn7)c65)cc34)c21.
What is the InChIKey of 9-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)quinolin-6-yl]-2-(12-pyridin-4-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-4-yl-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is GWOADVHCMQHZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H39N7S3/c1-4-10-59-45(7-1)50-21-24-55-56-35-41(16-26-64(56)81-72(55)67(50)77(59)44-27-31-73-32-28-44)42-13-17-47-52-20-23-54-49-18-14-43(38-65(49)82-71(54)69(52)79(62(47)37-42)66-30-33-74-39-76-66)40-15-25-58-57(36-40)61(29-34-75-58)78-60-11-5-2-8-46(60)51-19-22-53-48-9-3-6-12-63(48)80-70(53)68(51)78/h1-39H.
What are the key properties of 9-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)quinolin-6-yl]-2-(12-pyridin-4-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-4-yl-[1]benzothiolo[2,3-a]carbazole?
9-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)quinolin-6-yl]-2-(12-pyridin-4-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-4-yl-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 1098.35 g/mol, XLogP of 20.15, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)quinolin-6-yl]-2-(12-pyridin-4-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-4-yl-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 130369693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).