4,7-bis(3,6-diphenylcarbazol-9-yl)-2,1,3-benzothiadiazole

C54H34N4S — CID 140917954

IUPAC4,7-bis(3,6-diphenylcarbazol-9-yl)-2,1,3-benzothiadiazole
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c3nsnc23)cc1
InChIInChI=1S/C54H34N4S/c1-5-13-35(14-6-1)39-21-25-47-43(31-39)44-32-40(36-15-7-2-8-16-36)22-26-48(44)57(47)51-29-30-52(54-53(51)55-59-56-54)58-49-27-23-41(37-17-9-3-10-18-37)33-45(49)46-34-42(24-28-50(46)58)38-19-11-4-12-20-38/h1-34H
InChIKeyPLXHBIKDHRWYRK-UHFFFAOYSA-N
MW770.96 g/mol
LogP14.55
Rot. Bonds6

About 4,7-bis(3,6-diphenylcarbazol-9-yl)-2,1,3-benzothiadiazole

4,7-bis(3,6-diphenylcarbazol-9-yl)-2,1,3-benzothiadiazole (PubChem CID 140917954) has the molecular formula C54H34N4S and a molecular weight of 770.96 g/mol. Its IUPAC name is 4,7-bis(3,6-diphenylcarbazol-9-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis(3,6-diphenylcarbazol-9-yl)-2,1,3-benzothiadiazole
PubChem CID140917954
Molecular FormulaC54H34N4S
Molecular Weight770.96 g/mol
Exact Mass770.25
IUPAC Name4,7-bis(3,6-diphenylcarbazol-9-yl)-2,1,3-benzothiadiazole
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c3nsnc23)cc1
InChIInChI=1S/C54H34N4S/c1-5-13-35(14-6-1)39-21-25-47-43(31-39)44-32-40(36-15-7-2-8-16-36)22-26-48(44)57(47)51-29-30-52(54-53(51)55-59-56-54)58-49-27-23-41(37-17-9-3-10-18-37)33-45(49)46-34-42(24-28-50(46)58)38-19-11-4-12-20-38/h1-34H
InChIKeyPLXHBIKDHRWYRK-UHFFFAOYSA-N
XLogP14.55
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.96
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-3-(4-phenylphenyl)-6-[4-[9-phenyl-6-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 158399670
9-(4-bromonaphthalen-1-yl)-3,6-diphenylcarbazole
CID 59372184
9-[2-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole
CID 155636664
9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-diphenylcarbazole
CID 137414540
23-phenyl-10,18-bis(3-phenylphenyl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15(20),16,18,21(25),22-dodecaene
CID 121446881
7-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine
CID 155135956
9-phenyl-3-(3-phenylphenyl)-6-[4-[9-phenyl-6-(3-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 129054646
9-(2-methyl-4-phenylphenyl)carbazole
CID 143868574
1-(3,6-diphenylcarbazol-9-yl)-3,6-diphenyl-9-(4-phenylphenyl)carbazole
CID 170209650
3,6-bis(4-phenylphenyl)-9-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
CID 156710666
9-[2-(2-methylphenyl)phenyl]-3-phenylcarbazole
CID 170070142
3-(4-methylphenyl)-6,9-diphenylcarbazole
CID 90290564

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(3,6-diphenylcarbazol-9-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis(3,6-diphenylcarbazol-9-yl)-2,1,3-benzothiadiazole (CID 140917954) is 4,7-bis(3,6-diphenylcarbazol-9-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis(3,6-diphenylcarbazol-9-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis(3,6-diphenylcarbazol-9-yl)-2,1,3-benzothiadiazole is c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c3nsnc23)cc1.
What is the InChIKey of 4,7-bis(3,6-diphenylcarbazol-9-yl)-2,1,3-benzothiadiazole?
The InChIKey is PLXHBIKDHRWYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N4S/c1-5-13-35(14-6-1)39-21-25-47-43(31-39)44-32-40(36-15-7-2-8-16-36)22-26-48(44)57(47)51-29-30-52(54-53(51)55-59-56-54)58-49-27-23-41(37-17-9-3-10-18-37)33-45(49)46-34-42(24-28-50(46)58)38-19-11-4-12-20-38/h1-34H.
What are the key properties of 4,7-bis(3,6-diphenylcarbazol-9-yl)-2,1,3-benzothiadiazole?
4,7-bis(3,6-diphenylcarbazol-9-yl)-2,1,3-benzothiadiazole has a molecular weight of 770.96 g/mol, XLogP of 14.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(3,6-diphenylcarbazol-9-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 140917954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).