2-naphtho[1,2-b][1]benzothiol-3-yl-4-phenylbenzo[h]quinazoline

C34H20N2S — CID 155473733

IUPAC2-naphtho[1,2-b][1]benzothiol-3-yl-4-phenylbenzo[h]quinazoline
SMILESc1ccc(-c2nc(-c3ccc4c(ccc5c6ccccc6sc45)c3)nc3c2ccc2ccccc23)cc1
InChIInChI=1S/C34H20N2S/c1-2-9-22(10-3-1)31-29-19-14-21-8-4-5-11-25(21)32(29)36-34(35-31)24-16-17-26-23(20-24)15-18-28-27-12-6-7-13-30(27)37-33(26)28/h1-20H
InChIKeyKCLHPYRJGWMDCI-UHFFFAOYSA-N
MW488.62 g/mol
LogP9.64
Rot. Bonds2

About 2-naphtho[1,2-b][1]benzothiol-3-yl-4-phenylbenzo[h]quinazoline

2-naphtho[1,2-b][1]benzothiol-3-yl-4-phenylbenzo[h]quinazoline (PubChem CID 155473733) has the molecular formula C34H20N2S and a molecular weight of 488.62 g/mol. Its IUPAC name is 2-naphtho[1,2-b][1]benzothiol-3-yl-4-phenylbenzo[h]quinazoline.

Molecular Properties

Compound Name2-naphtho[1,2-b][1]benzothiol-3-yl-4-phenylbenzo[h]quinazoline
PubChem CID155473733
Molecular FormulaC34H20N2S
Molecular Weight488.62 g/mol
Exact Mass488.13
IUPAC Name2-naphtho[1,2-b][1]benzothiol-3-yl-4-phenylbenzo[h]quinazoline
SMILESc1ccc(-c2nc(-c3ccc4c(ccc5c6ccccc6sc45)c3)nc3c2ccc2ccccc23)cc1
InChIInChI=1S/C34H20N2S/c1-2-9-22(10-3-1)31-29-19-14-21-8-4-5-11-25(21)32(29)36-34(35-31)24-16-17-26-23(20-24)15-18-28-27-12-6-7-13-30(27)37-33(26)28/h1-20H
InChIKeyKCLHPYRJGWMDCI-UHFFFAOYSA-N
XLogP9.64
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

13-(4-phenylbenzo[h]quinazolin-2-yl)-[1]benzothiolo[3,2-c]phenanthridine
CID 126701910
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
3-naphtho[1,2-b][1]benzofuran-2-yl-1-phenylbenzo[f]quinazoline;2-naphtho[1,2-b][1]benzofuran-2-yl-4-phenylbenzo[h]quinazoline;2-naphtho[1,2-b][1]benzofuran-2-yl-4-phenylquinazoline;3-naphtho[1,2-b][1]benzothiol-2-yl-1-phenylbenzo[f]quinazoline;2-naphtho[1,2-b][1]benzothiol-2-yl-4-phenylbenzo[h]quinazoline;2-naphtho[1,2-b][1]benzothiol-2-yl-4-phenylquinazoline
CID 158768602
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
2-naphthalen-2-yl-4-(3-naphtho[1,2-b][1]benzothiol-3-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
CID 163642676
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
24-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 130452700
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
2-(4-chlorophenyl)-4-phenylbenzo[h]quinazoline
CID 163453888
2-dibenzothiophen-4-yl-4-(6-naphthalen-1-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
CID 176587486
2-(3-naphtho[1,2-b][1]benzothiol-2-ylphenyl)-3-phenylbenzo[f]quinoxaline
CID 155769880

Frequently Asked Questions

What is the IUPAC name of 2-naphtho[1,2-b][1]benzothiol-3-yl-4-phenylbenzo[h]quinazoline?
The IUPAC name of 2-naphtho[1,2-b][1]benzothiol-3-yl-4-phenylbenzo[h]quinazoline (CID 155473733) is 2-naphtho[1,2-b][1]benzothiol-3-yl-4-phenylbenzo[h]quinazoline.
What is the SMILES notation for 2-naphtho[1,2-b][1]benzothiol-3-yl-4-phenylbenzo[h]quinazoline?
The canonical SMILES for 2-naphtho[1,2-b][1]benzothiol-3-yl-4-phenylbenzo[h]quinazoline is c1ccc(-c2nc(-c3ccc4c(ccc5c6ccccc6sc45)c3)nc3c2ccc2ccccc23)cc1.
What is the InChIKey of 2-naphtho[1,2-b][1]benzothiol-3-yl-4-phenylbenzo[h]quinazoline?
The InChIKey is KCLHPYRJGWMDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N2S/c1-2-9-22(10-3-1)31-29-19-14-21-8-4-5-11-25(21)32(29)36-34(35-31)24-16-17-26-23(20-24)15-18-28-27-12-6-7-13-30(27)37-33(26)28/h1-20H.
What are the key properties of 2-naphtho[1,2-b][1]benzothiol-3-yl-4-phenylbenzo[h]quinazoline?
2-naphtho[1,2-b][1]benzothiol-3-yl-4-phenylbenzo[h]quinazoline has a molecular weight of 488.62 g/mol, XLogP of 9.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphtho[1,2-b][1]benzothiol-3-yl-4-phenylbenzo[h]quinazoline is sourced from PubChem (CID 155473733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).