3-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine

C38H23N3S — CID 58068450

IUPAC3-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESc1ccc2c(c1)sc1c(-c3ccc(-c4ccc(-c5nnc6c7ccccc7c7ccccc7n56)cc4)cc3)cccc12
InChIInChI=1S/C38H23N3S/c1-2-11-33-29(8-1)30-9-3-5-14-34(30)41-37(39-40-38(33)41)27-22-18-25(19-23-27)24-16-20-26(21-17-24)28-12-7-13-32-31-10-4-6-15-35(31)42-36(28)32/h1-23H
InChIKeyKPJJKNYVKBCKSS-UHFFFAOYSA-N
MW553.69 g/mol
LogP10.40
Rot. Bonds3

About 3-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine

3-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 58068450) has the molecular formula C38H23N3S and a molecular weight of 553.69 g/mol. Its IUPAC name is 3-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

Compound Name3-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
PubChem CID58068450
Molecular FormulaC38H23N3S
Molecular Weight553.69 g/mol
Exact Mass553.16
IUPAC Name3-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESc1ccc2c(c1)sc1c(-c3ccc(-c4ccc(-c5nnc6c7ccccc7c7ccccc7n56)cc4)cc3)cccc12
InChIInChI=1S/C38H23N3S/c1-2-11-33-29(8-1)30-9-3-5-14-34(30)41-37(39-40-38(33)41)27-22-18-25(19-23-27)24-16-20-26(21-17-24)28-12-7-13-32-31-10-4-6-15-35(31)42-36(28)32/h1-23H
InChIKeyKPJJKNYVKBCKSS-UHFFFAOYSA-N
XLogP10.40
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.69
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Amino-1-benzothiophen-6-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 121403199
6-(Benzothiophen-3-yl)indolo[1,2-c]quinazoline
CID 45276789
6-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 129086167
6-[4-(4,6-Diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 129087636
12-[3-[4-(2-Phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-[1]benzothiolo[2,3-i]phenanthridine
CID 129123250
14-[3-[3-(1-Ethylbenzimidazol-2-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123505
14-[3-[4-[2,6-Bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123536
9-[4-[4-Phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]carbazole
CID 129225560
2-(9-Azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[2,3-h]quinazoline
CID 129298939
3-[8-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenylpyrimidin-2-yl]dibenzothiophen-2-yl]-9-phenylcarbazole
CID 134222914
9-Dibenzothiophen-2-yl-3-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methylphenyl]-4-methylphenyl]carbazole
CID 134223179
9-[4-[7-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]carbazole
CID 134223573

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
The IUPAC name of 3-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine (CID 58068450) is 3-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine.
What is the SMILES notation for 3-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
The canonical SMILES for 3-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine is c1ccc2c(c1)sc1c(-c3ccc(-c4ccc(-c5nnc6c7ccccc7c7ccccc7n56)cc4)cc3)cccc12.
What is the InChIKey of 3-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
The InChIKey is KPJJKNYVKBCKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N3S/c1-2-11-33-29(8-1)30-9-3-5-14-34(30)41-37(39-40-38(33)41)27-22-18-25(19-23-27)24-16-20-26(21-17-24)28-12-7-13-32-31-10-4-6-15-35(31)42-36(28)32/h1-23H.
What are the key properties of 3-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
3-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 553.69 g/mol, XLogP of 10.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 58068450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).