12-(4-naphtho[1,2-b][1]benzofuran-8-yl-1,4-dihydroquinazolin-2-yl)-[1]benzothiolo[2,3-a]carbazole

C42H25N3OS — CID 156564240

IUPAC12-(4-naphtho[1,2-b][1]benzofuran-8-yl-1,4-dihydroquinazolin-2-yl)-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc2c(c1)NC(n1c3ccccc3c3ccc4c5ccccc5sc4c31)=NC2c1ccc2oc3c4ccccc4ccc3c2c1
InChIInChI=1S/C42H25N3OS/c1-2-10-26-24(9-1)17-19-30-33-23-25(18-22-36(33)46-40(26)30)38-32-13-3-6-14-34(32)43-42(44-38)45-35-15-7-4-11-27(35)29-20-21-31-28-12-5-8-16-37(28)47-41(31)39(29)45/h1-23,38H,(H,43,44)
InChIKeyFFIGXRLPIKTFEC-UHFFFAOYSA-N
MW619.75 g/mol
LogP11.63
Rot. Bonds1

About 12-(4-naphtho[1,2-b][1]benzofuran-8-yl-1,4-dihydroquinazolin-2-yl)-[1]benzothiolo[2,3-a]carbazole

12-(4-naphtho[1,2-b][1]benzofuran-8-yl-1,4-dihydroquinazolin-2-yl)-[1]benzothiolo[2,3-a]carbazole (PubChem CID 156564240) has the molecular formula C42H25N3OS and a molecular weight of 619.75 g/mol. Its IUPAC name is 12-(4-naphtho[1,2-b][1]benzofuran-8-yl-1,4-dihydroquinazolin-2-yl)-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-(4-naphtho[1,2-b][1]benzofuran-8-yl-1,4-dihydroquinazolin-2-yl)-[1]benzothiolo[2,3-a]carbazole
PubChem CID156564240
Molecular FormulaC42H25N3OS
Molecular Weight619.75 g/mol
Exact Mass619.17
IUPAC Name12-(4-naphtho[1,2-b][1]benzofuran-8-yl-1,4-dihydroquinazolin-2-yl)-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc2c(c1)NC(n1c3ccccc3c3ccc4c5ccccc5sc4c31)=NC2c1ccc2oc3c4ccccc4ccc3c2c1
InChIInChI=1S/C42H25N3OS/c1-2-10-26-24(9-1)17-19-30-33-23-25(18-22-36(33)46-40(26)30)38-32-13-3-6-14-34(32)43-42(44-38)45-35-15-7-4-11-27(35)29-20-21-31-28-12-5-8-16-37(28)47-41(31)39(29)45/h1-23,38H,(H,43,44)
InChIKeyFFIGXRLPIKTFEC-UHFFFAOYSA-N
XLogP11.63
TPSA42.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.75
LogP ≤ 511.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzo[b]carbazol-5-yl-4-dibenzothiophen-3-yl-1,4-dihydro-[1]benzofuro[2,3-d]pyrimidine
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CID 129276668
12-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 90085630
12-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole
CID 146395791
5-[3-(4-naphtho[1,2-b][1]benzofuran-8-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 166915890
12-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazole
CID 118502908
12-(6-carbazol-9-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 167193290
9-(7-carbazol-9-yl-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-16-yl)carbazole
CID 59147172
5-[10-(4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]benzo[b]carbazole
CID 167347699
2-benzo[a]carbazol-11-yl-4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 167289432
12-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole
CID 165165954
12-[3-(2-dibenzothiophen-4-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166961184

Frequently Asked Questions

What is the IUPAC name of 12-(4-naphtho[1,2-b][1]benzofuran-8-yl-1,4-dihydroquinazolin-2-yl)-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-(4-naphtho[1,2-b][1]benzofuran-8-yl-1,4-dihydroquinazolin-2-yl)-[1]benzothiolo[2,3-a]carbazole (CID 156564240) is 12-(4-naphtho[1,2-b][1]benzofuran-8-yl-1,4-dihydroquinazolin-2-yl)-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-(4-naphtho[1,2-b][1]benzofuran-8-yl-1,4-dihydroquinazolin-2-yl)-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-(4-naphtho[1,2-b][1]benzofuran-8-yl-1,4-dihydroquinazolin-2-yl)-[1]benzothiolo[2,3-a]carbazole is c1ccc2c(c1)NC(n1c3ccccc3c3ccc4c5ccccc5sc4c31)=NC2c1ccc2oc3c4ccccc4ccc3c2c1.
What is the InChIKey of 12-(4-naphtho[1,2-b][1]benzofuran-8-yl-1,4-dihydroquinazolin-2-yl)-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is FFIGXRLPIKTFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3OS/c1-2-10-26-24(9-1)17-19-30-33-23-25(18-22-36(33)46-40(26)30)38-32-13-3-6-14-34(32)43-42(44-38)45-35-15-7-4-11-27(35)29-20-21-31-28-12-5-8-16-37(28)47-41(31)39(29)45/h1-23,38H,(H,43,44).
What are the key properties of 12-(4-naphtho[1,2-b][1]benzofuran-8-yl-1,4-dihydroquinazolin-2-yl)-[1]benzothiolo[2,3-a]carbazole?
12-(4-naphtho[1,2-b][1]benzofuran-8-yl-1,4-dihydroquinazolin-2-yl)-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 619.75 g/mol, XLogP of 11.63, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-naphtho[1,2-b][1]benzofuran-8-yl-1,4-dihydroquinazolin-2-yl)-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 156564240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).