2-[7-[3-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazol-9-yl]phenanthren-4-yl]benzenethiol

C50H34N2S — CID 129054614

IUPAC2-[7-[3-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazol-9-yl]phenanthren-4-yl]benzenethiol
SMILESSc1ccccc1-c1cccc2ccc3cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6c(n7-c7ccccc7)CCC=C6)ccc54)ccc3c12
InChIInChI=1S/C50H34N2S/c53-49-20-9-6-16-41(49)42-17-10-11-32-21-22-35-29-37(25-26-38(35)50(32)42)52-46-19-8-5-15-40(46)44-31-34(24-28-48(44)52)33-23-27-47-43(30-33)39-14-4-7-18-45(39)51(47)36-12-2-1-3-13-36/h1-6,8-17,19-31,53H,7,18H2
InChIKeyTXLBWYALUMKXKM-UHFFFAOYSA-N
MW694.90 g/mol
LogP13.62
Rot. Bonds4

About 2-[7-[3-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazol-9-yl]phenanthren-4-yl]benzenethiol

2-[7-[3-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazol-9-yl]phenanthren-4-yl]benzenethiol (PubChem CID 129054614) has the molecular formula C50H34N2S and a molecular weight of 694.90 g/mol. Its IUPAC name is 2-[7-[3-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazol-9-yl]phenanthren-4-yl]benzenethiol.

Molecular Properties

Compound Name2-[7-[3-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazol-9-yl]phenanthren-4-yl]benzenethiol
PubChem CID129054614
Molecular FormulaC50H34N2S
Molecular Weight694.90 g/mol
Exact Mass694.24
IUPAC Name2-[7-[3-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazol-9-yl]phenanthren-4-yl]benzenethiol
SMILESSc1ccccc1-c1cccc2ccc3cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6c(n7-c7ccccc7)CCC=C6)ccc54)ccc3c12
InChIInChI=1S/C50H34N2S/c53-49-20-9-6-16-41(49)42-17-10-11-32-21-22-35-29-37(25-26-38(35)50(32)42)52-46-19-8-5-15-40(46)44-31-34(24-28-48(44)52)33-23-27-47-43(30-33)39-14-4-7-18-45(39)51(47)36-12-2-1-3-13-36/h1-6,8-17,19-31,53H,7,18H2
InChIKeyTXLBWYALUMKXKM-UHFFFAOYSA-N
XLogP13.62
TPSA9.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.90
LogP ≤ 513.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

9-(9,9-dimethylfluoren-2-yl)-3-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole
CID 146564352
2-phenyl-9-[6-(9-phenylcarbazol-3-yl)-1,2-dihydrocarbazol-9-yl]-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole
CID 167045813
3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrocarbazol-3-yl]-9-phenylcarbazole
CID 67950571
9-phenyl-2-(9-phenyl-7,8-dihydrocarbazol-2-yl)carbazole
CID 144650170
3,9-diphenyl-6-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole
CID 144650120
6-[10-[6-(9-phenyl-7,8-dihydrocarbazol-3-yl)-1,2-dihydrocarbazol-9-yl]benzo[c]carbazol-7-yl]benzene-1,2,3,4,5-pentol
CID 144568695
2-phenyl-5-[4-(2-phenyl-7-pyridin-4-yl-8,9-dihydroindolo[2,3-b]carbazol-5-yl)phenyl]-7-pyridin-4-ylindolo[2,3-b]carbazole
CID 170205076
4-(4-diphenylphosphorylphenyl)-9-[3-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]carbazole
CID 163512685
6-[3-(3-carbazol-9-ylphenyl)phenyl]-2-[9-[3-(1,2-dihydrocarbazol-9-yl)phenyl]carbazol-4-yl]-9-methylcarbazole
CID 163941153
4-[4-[3,6-bis[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]-14-[4-[6-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-1,2-dihydrocarbazol-9-yl]phenyl]-12-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene
CID 161157830
9-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-3-(1,2-dihydrocarbazol-9-yl)carbazole
CID 67121591
5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-phenyl-8,9-dihydroindolo[2,3-b]carbazole
CID 149205020

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazol-9-yl]phenanthren-4-yl]benzenethiol?
The IUPAC name of 2-[7-[3-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazol-9-yl]phenanthren-4-yl]benzenethiol (CID 129054614) is 2-[7-[3-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazol-9-yl]phenanthren-4-yl]benzenethiol.
What is the SMILES notation for 2-[7-[3-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazol-9-yl]phenanthren-4-yl]benzenethiol?
The canonical SMILES for 2-[7-[3-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazol-9-yl]phenanthren-4-yl]benzenethiol is Sc1ccccc1-c1cccc2ccc3cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6c(n7-c7ccccc7)CCC=C6)ccc54)ccc3c12.
What is the InChIKey of 2-[7-[3-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazol-9-yl]phenanthren-4-yl]benzenethiol?
The InChIKey is TXLBWYALUMKXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N2S/c53-49-20-9-6-16-41(49)42-17-10-11-32-21-22-35-29-37(25-26-38(35)50(32)42)52-46-19-8-5-15-40(46)44-31-34(24-28-48(44)52)33-23-27-47-43(30-33)39-14-4-7-18-45(39)51(47)36-12-2-1-3-13-36/h1-6,8-17,19-31,53H,7,18H2.
What are the key properties of 2-[7-[3-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazol-9-yl]phenanthren-4-yl]benzenethiol?
2-[7-[3-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazol-9-yl]phenanthren-4-yl]benzenethiol has a molecular weight of 694.90 g/mol, XLogP of 13.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[3-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazol-9-yl]phenanthren-4-yl]benzenethiol is sourced from PubChem (CID 129054614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).