3-(9-phenylcarbazol-3-yl)-9-[4-(8-phenyldibenzothiophen-4-yl)pyrimidin-2-yl]carbazole

C52H32N4S — CID 90086411

IUPAC3-(9-phenylcarbazol-3-yl)-9-[4-(8-phenyldibenzothiophen-4-yl)pyrimidin-2-yl]carbazole
SMILESc1ccc(-c2ccc3sc4c(-c5ccnc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)n5)cccc4c3c2)cc1
InChIInChI=1S/C52H32N4S/c1-3-12-33(13-4-1)34-24-27-50-44(32-34)40-18-11-19-41(51(40)57-50)45-28-29-53-52(54-45)56-47-21-10-8-17-39(47)43-31-36(23-26-49(43)56)35-22-25-48-42(30-35)38-16-7-9-20-46(38)55(48)37-14-5-2-6-15-37/h1-32H
InChIKeyWFKFFIPMHKPRBV-UHFFFAOYSA-N
MW744.92 g/mol
LogP14.04
Rot. Bonds5

About 3-(9-phenylcarbazol-3-yl)-9-[4-(8-phenyldibenzothiophen-4-yl)pyrimidin-2-yl]carbazole

3-(9-phenylcarbazol-3-yl)-9-[4-(8-phenyldibenzothiophen-4-yl)pyrimidin-2-yl]carbazole (PubChem CID 90086411) has the molecular formula C52H32N4S and a molecular weight of 744.92 g/mol. Its IUPAC name is 3-(9-phenylcarbazol-3-yl)-9-[4-(8-phenyldibenzothiophen-4-yl)pyrimidin-2-yl]carbazole.

Molecular Properties

Compound Name3-(9-phenylcarbazol-3-yl)-9-[4-(8-phenyldibenzothiophen-4-yl)pyrimidin-2-yl]carbazole
PubChem CID90086411
Molecular FormulaC52H32N4S
Molecular Weight744.92 g/mol
Exact Mass744.23
IUPAC Name3-(9-phenylcarbazol-3-yl)-9-[4-(8-phenyldibenzothiophen-4-yl)pyrimidin-2-yl]carbazole
SMILESc1ccc(-c2ccc3sc4c(-c5ccnc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)n5)cccc4c3c2)cc1
InChIInChI=1S/C52H32N4S/c1-3-12-33(13-4-1)34-24-27-50-44(32-34)40-18-11-19-41(51(40)57-50)45-28-29-53-52(54-45)56-47-21-10-8-17-39(47)43-31-36(23-26-49(43)56)35-22-25-48-42(30-35)38-16-7-9-20-46(38)55(48)37-14-5-2-6-15-37/h1-32H
InChIKeyWFKFFIPMHKPRBV-UHFFFAOYSA-N
XLogP14.04
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.92
LogP ≤ 514.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(9-phenylcarbazol-3-yl)-9-[4-(8-phenyldibenzothiophen-4-yl)pyrimidin-2-yl]carbazole?
The IUPAC name of 3-(9-phenylcarbazol-3-yl)-9-[4-(8-phenyldibenzothiophen-4-yl)pyrimidin-2-yl]carbazole (CID 90086411) is 3-(9-phenylcarbazol-3-yl)-9-[4-(8-phenyldibenzothiophen-4-yl)pyrimidin-2-yl]carbazole.
What is the SMILES notation for 3-(9-phenylcarbazol-3-yl)-9-[4-(8-phenyldibenzothiophen-4-yl)pyrimidin-2-yl]carbazole?
The canonical SMILES for 3-(9-phenylcarbazol-3-yl)-9-[4-(8-phenyldibenzothiophen-4-yl)pyrimidin-2-yl]carbazole is c1ccc(-c2ccc3sc4c(-c5ccnc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)n5)cccc4c3c2)cc1.
What is the InChIKey of 3-(9-phenylcarbazol-3-yl)-9-[4-(8-phenyldibenzothiophen-4-yl)pyrimidin-2-yl]carbazole?
The InChIKey is WFKFFIPMHKPRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4S/c1-3-12-33(13-4-1)34-24-27-50-44(32-34)40-18-11-19-41(51(40)57-50)45-28-29-53-52(54-45)56-47-21-10-8-17-39(47)43-31-36(23-26-49(43)56)35-22-25-48-42(30-35)38-16-7-9-20-46(38)55(48)37-14-5-2-6-15-37/h1-32H.
What are the key properties of 3-(9-phenylcarbazol-3-yl)-9-[4-(8-phenyldibenzothiophen-4-yl)pyrimidin-2-yl]carbazole?
3-(9-phenylcarbazol-3-yl)-9-[4-(8-phenyldibenzothiophen-4-yl)pyrimidin-2-yl]carbazole has a molecular weight of 744.92 g/mol, XLogP of 14.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-phenylcarbazol-3-yl)-9-[4-(8-phenyldibenzothiophen-4-yl)pyrimidin-2-yl]carbazole is sourced from PubChem (CID 90086411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).