2-phenyl-4,7-bis(9-phenylcarbazol-3-yl)-1,3-benzothiazole

C49H31N3S — CID 121425687

IUPAC2-phenyl-4,7-bis(9-phenylcarbazol-3-yl)-1,3-benzothiazole
SMILESc1ccc(-c2nc3c(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3s2)cc1
InChIInChI=1S/C49H31N3S/c1-4-14-32(15-5-1)49-50-47-37(33-24-28-45-41(30-33)39-20-10-12-22-43(39)51(45)35-16-6-2-7-17-35)26-27-38(48(47)53-49)34-25-29-46-42(31-34)40-21-11-13-23-44(40)52(46)36-18-8-3-9-19-36/h1-31H
InChIKeyUUSDFNAUPBAHRQ-UHFFFAOYSA-N
MW693.88 g/mol
LogP13.49
Rot. Bonds5

About 2-phenyl-4,7-bis(9-phenylcarbazol-3-yl)-1,3-benzothiazole

2-phenyl-4,7-bis(9-phenylcarbazol-3-yl)-1,3-benzothiazole (PubChem CID 121425687) has the molecular formula C49H31N3S and a molecular weight of 693.88 g/mol. Its IUPAC name is 2-phenyl-4,7-bis(9-phenylcarbazol-3-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-phenyl-4,7-bis(9-phenylcarbazol-3-yl)-1,3-benzothiazole
PubChem CID121425687
Molecular FormulaC49H31N3S
Molecular Weight693.88 g/mol
Exact Mass693.22
IUPAC Name2-phenyl-4,7-bis(9-phenylcarbazol-3-yl)-1,3-benzothiazole
SMILESc1ccc(-c2nc3c(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3s2)cc1
InChIInChI=1S/C49H31N3S/c1-4-14-32(15-5-1)49-50-47-37(33-24-28-45-41(30-33)39-20-10-12-22-43(39)51(45)35-16-6-2-7-17-35)26-27-38(48(47)53-49)34-25-29-46-42(31-34)40-21-11-13-23-44(40)52(46)36-18-8-3-9-19-36/h1-31H
InChIKeyUUSDFNAUPBAHRQ-UHFFFAOYSA-N
XLogP13.49
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.88
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4,7-bis(9-phenylcarbazol-3-yl)-1,3-benzothiazole?
The IUPAC name of 2-phenyl-4,7-bis(9-phenylcarbazol-3-yl)-1,3-benzothiazole (CID 121425687) is 2-phenyl-4,7-bis(9-phenylcarbazol-3-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-phenyl-4,7-bis(9-phenylcarbazol-3-yl)-1,3-benzothiazole?
The canonical SMILES for 2-phenyl-4,7-bis(9-phenylcarbazol-3-yl)-1,3-benzothiazole is c1ccc(-c2nc3c(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3s2)cc1.
What is the InChIKey of 2-phenyl-4,7-bis(9-phenylcarbazol-3-yl)-1,3-benzothiazole?
The InChIKey is UUSDFNAUPBAHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3S/c1-4-14-32(15-5-1)49-50-47-37(33-24-28-45-41(30-33)39-20-10-12-22-43(39)51(45)35-16-6-2-7-17-35)26-27-38(48(47)53-49)34-25-29-46-42(31-34)40-21-11-13-23-44(40)52(46)36-18-8-3-9-19-36/h1-31H.
What are the key properties of 2-phenyl-4,7-bis(9-phenylcarbazol-3-yl)-1,3-benzothiazole?
2-phenyl-4,7-bis(9-phenylcarbazol-3-yl)-1,3-benzothiazole has a molecular weight of 693.88 g/mol, XLogP of 13.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4,7-bis(9-phenylcarbazol-3-yl)-1,3-benzothiazole is sourced from PubChem (CID 121425687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).