2-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole

C43H26N2S2 — CID 167454010

IUPAC2-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc(-c6nc7c(ccc8sc9ccccc9c87)s6)cc5)ccc43)cc2)cc1
InChIInChI=1S/C43H26N2S2/c1-2-8-27(9-3-1)28-18-21-32(22-19-28)45-36-12-6-4-10-33(36)35-26-31(20-23-37(35)45)29-14-16-30(17-15-29)43-44-42-40(47-43)25-24-39-41(42)34-11-5-7-13-38(34)46-39/h1-26H
InChIKeyDBUAXDNMBUEBEP-UHFFFAOYSA-N
MW634.83 g/mol
LogP12.76
Rot. Bonds4

About 2-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole

2-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole (PubChem CID 167454010) has the molecular formula C43H26N2S2 and a molecular weight of 634.83 g/mol. Its IUPAC name is 2-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole.

Molecular Properties

Compound Name2-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole
PubChem CID167454010
Molecular FormulaC43H26N2S2
Molecular Weight634.83 g/mol
Exact Mass634.15
IUPAC Name2-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc(-c6nc7c(ccc8sc9ccccc9c87)s6)cc5)ccc43)cc2)cc1
InChIInChI=1S/C43H26N2S2/c1-2-8-27(9-3-1)28-18-21-32(22-19-28)45-36-12-6-4-10-33(36)35-26-31(20-23-37(35)45)29-14-16-30(17-15-29)43-44-42-40(47-43)25-24-39-41(42)34-11-5-7-13-38(34)46-39/h1-26H
InChIKeyDBUAXDNMBUEBEP-UHFFFAOYSA-N
XLogP12.76
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.83
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole
CID 167454247
14-[4-[4-[3-(3-phenylphenyl)carbazol-9-yl]phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 167193582
2-(4-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazole
CID 167454413
3-(18-carbazol-9-yl-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)-6,9-diphenylcarbazole
CID 59147343
9-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-3-(3-phenylphenyl)carbazole
CID 163975488
9-(4-dibenzothiophen-2-ylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 171438044
3-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(3-phenylphenyl)phenyl]carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 158199615
3-carbazol-9-yl-9-dibenzothiophen-2-yl-6-(6,9-diphenylcarbazol-3-yl)carbazole
CID 71232534
3-(9-dibenzothiophen-1-ylcarbazol-3-yl)-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-(8-phenyldibenzothiophen-1-yl)carbazole
CID 165095044
9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]carbazole;9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-2,7-diphenylcarbazole;bis(9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-3,6-diphenylcarbazole)
CID 167639510
2-(4-carbazol-9-ylphenyl)-8-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole
CID 167453490
2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-8-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole
CID 167453330

Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole?
The IUPAC name of 2-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole (CID 167454010) is 2-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole.
What is the SMILES notation for 2-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole?
The canonical SMILES for 2-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole is c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc(-c6nc7c(ccc8sc9ccccc9c87)s6)cc5)ccc43)cc2)cc1.
What is the InChIKey of 2-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole?
The InChIKey is DBUAXDNMBUEBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N2S2/c1-2-8-27(9-3-1)28-18-21-32(22-19-28)45-36-12-6-4-10-33(36)35-26-31(20-23-37(35)45)29-14-16-30(17-15-29)43-44-42-40(47-43)25-24-39-41(42)34-11-5-7-13-38(34)46-39/h1-26H.
What are the key properties of 2-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole?
2-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole has a molecular weight of 634.83 g/mol, XLogP of 12.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole is sourced from PubChem (CID 167454010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).