12-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-[1]benzothiolo[3,2-a]carbazole

C46H26N4S2 — CID 129225032

IUPAC12-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6ccccc6c6ccc7sc8ccccc8c7c65)nc5sc6ccccc6c45)ccc32)cc1
InChIInChI=1S/C46H26N4S2/c1-2-12-28(13-3-1)49-35-18-8-5-15-30(35)34-26-27(22-24-37(34)49)43-42-33-17-7-11-21-39(33)52-45(42)48-46(47-43)50-36-19-9-4-14-29(36)31-23-25-40-41(44(31)50)32-16-6-10-20-38(32)51-40/h1-26H
InChIKeyXTBRCUGHOBVRQF-UHFFFAOYSA-N
MW698.88 g/mol
LogP13.07
Rot. Bonds3

About 12-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-[1]benzothiolo[3,2-a]carbazole

12-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 129225032) has the molecular formula C46H26N4S2 and a molecular weight of 698.88 g/mol. Its IUPAC name is 12-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-[1]benzothiolo[3,2-a]carbazole
PubChem CID129225032
Molecular FormulaC46H26N4S2
Molecular Weight698.88 g/mol
Exact Mass698.16
IUPAC Name12-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6ccccc6c6ccc7sc8ccccc8c7c65)nc5sc6ccccc6c45)ccc32)cc1
InChIInChI=1S/C46H26N4S2/c1-2-12-28(13-3-1)49-35-18-8-5-15-30(35)34-26-27(22-24-37(34)49)43-42-33-17-7-11-21-39(33)52-45(42)48-46(47-43)50-36-19-9-4-14-29(36)31-23-25-40-41(44(31)50)32-16-6-10-20-38(32)51-40/h1-26H
InChIKeyXTBRCUGHOBVRQF-UHFFFAOYSA-N
XLogP13.07
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.88
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-[1]benzothiolo[3,2-a]carbazole (CID 129225032) is 12-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-[1]benzothiolo[3,2-a]carbazole is c1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6ccccc6c6ccc7sc8ccccc8c7c65)nc5sc6ccccc6c45)ccc32)cc1.
What is the InChIKey of 12-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is XTBRCUGHOBVRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4S2/c1-2-12-28(13-3-1)49-35-18-8-5-15-30(35)34-26-27(22-24-37(34)49)43-42-33-17-7-11-21-39(33)52-45(42)48-46(47-43)50-36-19-9-4-14-29(36)31-23-25-40-41(44(31)50)32-16-6-10-20-38(32)51-40/h1-26H.
What are the key properties of 12-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-[1]benzothiolo[3,2-a]carbazole?
12-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 698.88 g/mol, XLogP of 13.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 129225032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).