2'-[4-(4-phenylquinazolin-2-yl)phenyl]spiro[fluorene-9,6'-indeno[1,2-e][1,3]benzothiazole]

C46H27N3S — CID 129308507

IUPAC2'-[4-(4-phenylquinazolin-2-yl)phenyl]spiro[fluorene-9,6'-indeno[1,2-e][1,3]benzothiazole]
SMILESc1ccc(-c2nc(-c3ccc(-c4nc5c6c(ccc5s4)C4(c5ccccc5-c5ccccc54)c4ccccc4-6)cc3)nc3ccccc23)cc1
InChIInChI=1S/C46H27N3S/c1-2-12-28(13-3-1)42-34-17-7-11-21-39(34)47-44(48-42)29-22-24-30(25-23-29)45-49-43-40(50-45)27-26-38-41(43)33-16-6-10-20-37(33)46(38)35-18-8-4-14-31(35)32-15-5-9-19-36(32)46/h1-27H
InChIKeyAPFWLTISUMAKIT-UHFFFAOYSA-N
MW653.81 g/mol
LogP11.58
Rot. Bonds3

About 2'-[4-(4-phenylquinazolin-2-yl)phenyl]spiro[fluorene-9,6'-indeno[1,2-e][1,3]benzothiazole]

2'-[4-(4-phenylquinazolin-2-yl)phenyl]spiro[fluorene-9,6'-indeno[1,2-e][1,3]benzothiazole] (PubChem CID 129308507) has the molecular formula C46H27N3S and a molecular weight of 653.81 g/mol. Its IUPAC name is 2'-[4-(4-phenylquinazolin-2-yl)phenyl]spiro[fluorene-9,6'-indeno[1,2-e][1,3]benzothiazole].

Molecular Properties

Compound Name2'-[4-(4-phenylquinazolin-2-yl)phenyl]spiro[fluorene-9,6'-indeno[1,2-e][1,3]benzothiazole]
PubChem CID129308507
Molecular FormulaC46H27N3S
Molecular Weight653.81 g/mol
Exact Mass653.19
IUPAC Name2'-[4-(4-phenylquinazolin-2-yl)phenyl]spiro[fluorene-9,6'-indeno[1,2-e][1,3]benzothiazole]
SMILESc1ccc(-c2nc(-c3ccc(-c4nc5c6c(ccc5s4)C4(c5ccccc5-c5ccccc54)c4ccccc4-6)cc3)nc3ccccc23)cc1
InChIInChI=1S/C46H27N3S/c1-2-12-28(13-3-1)42-34-17-7-11-21-39(34)47-44(48-42)29-22-24-30(25-23-29)45-49-43-40(50-45)27-26-38-41(43)33-16-6-10-20-37(33)46(38)35-18-8-4-14-31(35)32-15-5-9-19-36(32)46/h1-27H
InChIKeyAPFWLTISUMAKIT-UHFFFAOYSA-N
XLogP11.58
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.81
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2'-[4-(4-phenylquinazolin-2-yl)phenyl]spiro[fluorene-9,6'-indeno[1,2-e][1,3]benzothiazole] with MolForge

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Related Compounds

2-[4-(2-phenylquinazolin-4-yl)phenyl]-1,3-benzothiazole
CID 163686258
2-[4-(7,7-diphenylbenzo[c]fluoren-2-yl)phenyl]-4-phenylquinazoline
CID 155465448
5'-phenyl-4-[4-(4-phenylquinazolin-2-yl)phenyl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]
CID 168855300
2-phenyl-4-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]quinazoline
CID 167177421
4-phenyl-2-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)quinazoline
CID 142469839
2-(4-phenylphenyl)-4-(4-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl)quinazoline;4-(4-phenylphenyl)-2-(4-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl)quinazoline;4-phenyl-2-(4-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl)quinazoline
CID 158243649
4-phenyl-2-(4-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl)quinazoline
CID 139306466
4-phenyl-2-(4-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)quinazoline
CID 139306700
6'-phenyl-13'-[4-(2-phenylquinazolin-4-yl)phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]
CID 162694251
4-phenyl-2-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylquinazoline
CID 137494166
4-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylquinazoline
CID 167178363
CID 146184411
CID 146184411

Frequently Asked Questions

What is the IUPAC name of 2'-[4-(4-phenylquinazolin-2-yl)phenyl]spiro[fluorene-9,6'-indeno[1,2-e][1,3]benzothiazole]?
The IUPAC name of 2'-[4-(4-phenylquinazolin-2-yl)phenyl]spiro[fluorene-9,6'-indeno[1,2-e][1,3]benzothiazole] (CID 129308507) is 2'-[4-(4-phenylquinazolin-2-yl)phenyl]spiro[fluorene-9,6'-indeno[1,2-e][1,3]benzothiazole].
What is the SMILES notation for 2'-[4-(4-phenylquinazolin-2-yl)phenyl]spiro[fluorene-9,6'-indeno[1,2-e][1,3]benzothiazole]?
The canonical SMILES for 2'-[4-(4-phenylquinazolin-2-yl)phenyl]spiro[fluorene-9,6'-indeno[1,2-e][1,3]benzothiazole] is c1ccc(-c2nc(-c3ccc(-c4nc5c6c(ccc5s4)C4(c5ccccc5-c5ccccc54)c4ccccc4-6)cc3)nc3ccccc23)cc1.
What is the InChIKey of 2'-[4-(4-phenylquinazolin-2-yl)phenyl]spiro[fluorene-9,6'-indeno[1,2-e][1,3]benzothiazole]?
The InChIKey is APFWLTISUMAKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3S/c1-2-12-28(13-3-1)42-34-17-7-11-21-39(34)47-44(48-42)29-22-24-30(25-23-29)45-49-43-40(50-45)27-26-38-41(43)33-16-6-10-20-37(33)46(38)35-18-8-4-14-31(35)32-15-5-9-19-36(32)46/h1-27H.
What are the key properties of 2'-[4-(4-phenylquinazolin-2-yl)phenyl]spiro[fluorene-9,6'-indeno[1,2-e][1,3]benzothiazole]?
2'-[4-(4-phenylquinazolin-2-yl)phenyl]spiro[fluorene-9,6'-indeno[1,2-e][1,3]benzothiazole] has a molecular weight of 653.81 g/mol, XLogP of 11.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[4-(4-phenylquinazolin-2-yl)phenyl]spiro[fluorene-9,6'-indeno[1,2-e][1,3]benzothiazole] is sourced from PubChem (CID 129308507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).