13-(4-phenylbenzo[h]quinazolin-2-yl)-[1]benzothiolo[3,2-c]phenanthridine

C37H21N3S — CID 126701910

IUPAC13-(4-phenylbenzo[h]quinazolin-2-yl)-[1]benzothiolo[3,2-c]phenanthridine
SMILESc1ccc(-c2nc(-c3nc4c(ccc5c6ccccc6sc54)c4ccccc34)nc3c2ccc2ccccc23)cc1
InChIInChI=1S/C37H21N3S/c1-2-11-23(12-3-1)32-30-19-18-22-10-4-5-13-24(22)33(30)40-37(39-32)35-27-16-7-6-14-25(27)28-20-21-29-26-15-8-9-17-31(26)41-36(29)34(28)38-35/h1-21H
InChIKeyNYHYMVHBSJGHDP-UHFFFAOYSA-N
MW539.66 g/mol
LogP10.19
Rot. Bonds2

About 13-(4-phenylbenzo[h]quinazolin-2-yl)-[1]benzothiolo[3,2-c]phenanthridine

13-(4-phenylbenzo[h]quinazolin-2-yl)-[1]benzothiolo[3,2-c]phenanthridine (PubChem CID 126701910) has the molecular formula C37H21N3S and a molecular weight of 539.66 g/mol. Its IUPAC name is 13-(4-phenylbenzo[h]quinazolin-2-yl)-[1]benzothiolo[3,2-c]phenanthridine.

Molecular Properties

Compound Name13-(4-phenylbenzo[h]quinazolin-2-yl)-[1]benzothiolo[3,2-c]phenanthridine
PubChem CID126701910
Molecular FormulaC37H21N3S
Molecular Weight539.66 g/mol
Exact Mass539.15
IUPAC Name13-(4-phenylbenzo[h]quinazolin-2-yl)-[1]benzothiolo[3,2-c]phenanthridine
SMILESc1ccc(-c2nc(-c3nc4c(ccc5c6ccccc6sc54)c4ccccc34)nc3c2ccc2ccccc23)cc1
InChIInChI=1S/C37H21N3S/c1-2-11-23(12-3-1)32-30-19-18-22-10-4-5-13-24(22)33(30)40-37(39-32)35-27-16-7-6-14-25(27)28-20-21-29-26-15-8-9-17-31(26)41-36(29)34(28)38-35/h1-21H
InChIKeyNYHYMVHBSJGHDP-UHFFFAOYSA-N
XLogP10.19
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 510.19
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

20-(4-phenylbenzo[h]quinazolin-2-yl)-9-thia-21-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 126701941
13-(1-phenylisoquinolin-3-yl)-[1]benzothiolo[3,2-c]phenanthridine
CID 154595799
2-naphtho[1,2-b][1]benzothiol-3-yl-4-phenylbenzo[h]quinazoline
CID 155473733
13-(2,4-diphenylpyrimidin-5-yl)-[1]benzothiolo[3,2-c]phenanthridine
CID 126701968
4-phenyl-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[h]quinazoline
CID 139338106
2-(3-carbazol-9-yl-5-dibenzothiophen-4-ylphenyl)-4-phenylbenzo[h]quinazoline
CID 122497144
6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]benzo[c]phenanthridine
CID 155792510
6-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[c]phenanthridine
CID 155792781
4-phenyl-2-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaen-10-yl)benzo[h]quinazoline
CID 147629543
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 159503316
2-(3-naphtho[1,2-b][1]benzothiol-2-ylphenyl)-3-phenylbenzo[f]quinoxaline
CID 155769880
11-[3-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 147047042

Frequently Asked Questions

What is the IUPAC name of 13-(4-phenylbenzo[h]quinazolin-2-yl)-[1]benzothiolo[3,2-c]phenanthridine?
The IUPAC name of 13-(4-phenylbenzo[h]quinazolin-2-yl)-[1]benzothiolo[3,2-c]phenanthridine (CID 126701910) is 13-(4-phenylbenzo[h]quinazolin-2-yl)-[1]benzothiolo[3,2-c]phenanthridine.
What is the SMILES notation for 13-(4-phenylbenzo[h]quinazolin-2-yl)-[1]benzothiolo[3,2-c]phenanthridine?
The canonical SMILES for 13-(4-phenylbenzo[h]quinazolin-2-yl)-[1]benzothiolo[3,2-c]phenanthridine is c1ccc(-c2nc(-c3nc4c(ccc5c6ccccc6sc54)c4ccccc34)nc3c2ccc2ccccc23)cc1.
What is the InChIKey of 13-(4-phenylbenzo[h]quinazolin-2-yl)-[1]benzothiolo[3,2-c]phenanthridine?
The InChIKey is NYHYMVHBSJGHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N3S/c1-2-11-23(12-3-1)32-30-19-18-22-10-4-5-13-24(22)33(30)40-37(39-32)35-27-16-7-6-14-25(27)28-20-21-29-26-15-8-9-17-31(26)41-36(29)34(28)38-35/h1-21H.
What are the key properties of 13-(4-phenylbenzo[h]quinazolin-2-yl)-[1]benzothiolo[3,2-c]phenanthridine?
13-(4-phenylbenzo[h]quinazolin-2-yl)-[1]benzothiolo[3,2-c]phenanthridine has a molecular weight of 539.66 g/mol, XLogP of 10.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-phenylbenzo[h]quinazolin-2-yl)-[1]benzothiolo[3,2-c]phenanthridine is sourced from PubChem (CID 126701910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).