9-[3,5-dimethyl-4-[8-(5-quinoxalin-5-ylthiophen-2-yl)-6,11-dihydrotetracen-2-yl]phenyl]carbazole

C50H35N3S — CID 139335311

IUPAC9-[3,5-dimethyl-4-[8-(5-quinoxalin-5-ylthiophen-2-yl)-6,11-dihydrotetracen-2-yl]phenyl]carbazole
SMILESCc1cc(-n2c3ccccc3c3ccccc32)cc(C)c1-c1ccc2cc3c(cc2c1)Cc1ccc(-c2ccc(-c4cccc5nccnc45)s2)cc1C3
InChIInChI=1S/C50H35N3S/c1-30-22-40(53-45-12-5-3-8-41(45)42-9-4-6-13-46(42)53)23-31(2)49(30)35-17-15-33-25-38-28-36-26-34(16-14-32(36)24-39(38)29-37(33)27-35)47-18-19-48(54-47)43-10-7-11-44-50(43)52-21-20-51-44/h3-23,25-27,29H,24,28H2,1-2H3
InChIKeySDGXCIPAHQMLRF-UHFFFAOYSA-N
MW709.92 g/mol
LogP13.05
Rot. Bonds4

About 9-[3,5-dimethyl-4-[8-(5-quinoxalin-5-ylthiophen-2-yl)-6,11-dihydrotetracen-2-yl]phenyl]carbazole

9-[3,5-dimethyl-4-[8-(5-quinoxalin-5-ylthiophen-2-yl)-6,11-dihydrotetracen-2-yl]phenyl]carbazole (PubChem CID 139335311) has the molecular formula C50H35N3S and a molecular weight of 709.92 g/mol. Its IUPAC name is 9-[3,5-dimethyl-4-[8-(5-quinoxalin-5-ylthiophen-2-yl)-6,11-dihydrotetracen-2-yl]phenyl]carbazole.

Molecular Properties

Compound Name9-[3,5-dimethyl-4-[8-(5-quinoxalin-5-ylthiophen-2-yl)-6,11-dihydrotetracen-2-yl]phenyl]carbazole
PubChem CID139335311
Molecular FormulaC50H35N3S
Molecular Weight709.92 g/mol
Exact Mass709.26
IUPAC Name9-[3,5-dimethyl-4-[8-(5-quinoxalin-5-ylthiophen-2-yl)-6,11-dihydrotetracen-2-yl]phenyl]carbazole
SMILESCc1cc(-n2c3ccccc3c3ccccc32)cc(C)c1-c1ccc2cc3c(cc2c1)Cc1ccc(-c2ccc(-c4cccc5nccnc45)s2)cc1C3
InChIInChI=1S/C50H35N3S/c1-30-22-40(53-45-12-5-3-8-41(45)42-9-4-6-13-46(42)53)23-31(2)49(30)35-17-15-33-25-38-28-36-26-34(16-14-32(36)24-39(38)29-37(33)27-35)47-18-19-48(54-47)43-10-7-11-44-50(43)52-21-20-51-44/h3-23,25-27,29H,24,28H2,1-2H3
InChIKeySDGXCIPAHQMLRF-UHFFFAOYSA-N
XLogP13.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.92
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[3,5-dimethyl-4-[8-(5-quinoxalin-5-ylthiophen-2-yl)-6,11-dihydrotetracen-2-yl]phenyl]carbazole?
The IUPAC name of 9-[3,5-dimethyl-4-[8-(5-quinoxalin-5-ylthiophen-2-yl)-6,11-dihydrotetracen-2-yl]phenyl]carbazole (CID 139335311) is 9-[3,5-dimethyl-4-[8-(5-quinoxalin-5-ylthiophen-2-yl)-6,11-dihydrotetracen-2-yl]phenyl]carbazole.
What is the SMILES notation for 9-[3,5-dimethyl-4-[8-(5-quinoxalin-5-ylthiophen-2-yl)-6,11-dihydrotetracen-2-yl]phenyl]carbazole?
The canonical SMILES for 9-[3,5-dimethyl-4-[8-(5-quinoxalin-5-ylthiophen-2-yl)-6,11-dihydrotetracen-2-yl]phenyl]carbazole is Cc1cc(-n2c3ccccc3c3ccccc32)cc(C)c1-c1ccc2cc3c(cc2c1)Cc1ccc(-c2ccc(-c4cccc5nccnc45)s2)cc1C3.
What is the InChIKey of 9-[3,5-dimethyl-4-[8-(5-quinoxalin-5-ylthiophen-2-yl)-6,11-dihydrotetracen-2-yl]phenyl]carbazole?
The InChIKey is SDGXCIPAHQMLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N3S/c1-30-22-40(53-45-12-5-3-8-41(45)42-9-4-6-13-46(42)53)23-31(2)49(30)35-17-15-33-25-38-28-36-26-34(16-14-32(36)24-39(38)29-37(33)27-35)47-18-19-48(54-47)43-10-7-11-44-50(43)52-21-20-51-44/h3-23,25-27,29H,24,28H2,1-2H3.
What are the key properties of 9-[3,5-dimethyl-4-[8-(5-quinoxalin-5-ylthiophen-2-yl)-6,11-dihydrotetracen-2-yl]phenyl]carbazole?
9-[3,5-dimethyl-4-[8-(5-quinoxalin-5-ylthiophen-2-yl)-6,11-dihydrotetracen-2-yl]phenyl]carbazole has a molecular weight of 709.92 g/mol, XLogP of 13.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3,5-dimethyl-4-[8-(5-quinoxalin-5-ylthiophen-2-yl)-6,11-dihydrotetracen-2-yl]phenyl]carbazole is sourced from PubChem (CID 139335311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).