8-(1-benzothiophen-3-yl)-10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole

C39H27N3S — CID 144827824

IUPAC8-(1-benzothiophen-3-yl)-10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole
SMILESCC1(C)c2ccccc2-c2c1c1cc(-c3csc4ccccc34)ccc1n2-c1nc(-c2ccccc2)c2ccccc2n1
InChIInChI=1S/C39H27N3S/c1-39(2)31-17-9-6-15-27(31)37-35(39)29-22-25(30-23-43-34-19-11-8-14-26(30)34)20-21-33(29)42(37)38-40-32-18-10-7-16-28(32)36(41-38)24-12-4-3-5-13-24/h3-23H,1-2H3
InChIKeyFKOGCEXSSXRZFD-UHFFFAOYSA-N
MW569.73 g/mol
LogP10.43
Rot. Bonds3

About 8-(1-benzothiophen-3-yl)-10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole

8-(1-benzothiophen-3-yl)-10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole (PubChem CID 144827824) has the molecular formula C39H27N3S and a molecular weight of 569.73 g/mol. Its IUPAC name is 8-(1-benzothiophen-3-yl)-10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole.

Molecular Properties

Compound Name8-(1-benzothiophen-3-yl)-10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole
PubChem CID144827824
Molecular FormulaC39H27N3S
Molecular Weight569.73 g/mol
Exact Mass569.19
IUPAC Name8-(1-benzothiophen-3-yl)-10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole
SMILESCC1(C)c2ccccc2-c2c1c1cc(-c3csc4ccccc34)ccc1n2-c1nc(-c2ccccc2)c2ccccc2n1
InChIInChI=1S/C39H27N3S/c1-39(2)31-17-9-6-15-27(31)37-35(39)29-22-25(30-23-43-34-19-11-8-14-26(30)34)20-21-33(29)42(37)38-40-32-18-10-7-16-28(32)36(41-38)24-12-4-3-5-13-24/h3-23H,1-2H3
InChIKeyFKOGCEXSSXRZFD-UHFFFAOYSA-N
XLogP10.43
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.73
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole
CID 129194138
19,19-dimethyl-11-(4-phenylquinazolin-2-yl)-4-thia-11-azapentacyclo[10.7.0.02,10.03,7.013,18]nonadeca-1(12),2(10),3(7),5,8,13,15,17-octaene
CID 163919445
22,22-dimethyl-14-(4-phenylquinazolin-2-yl)-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-thia-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene;10,10,22,22-tetramethyl-14-(4-phenylquinazolin-2-yl)-14-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1,3(11),4,6,8,12,15(23),16,18,20-decaene
CID 164990921
22,22-dimethyl-14-phenyl-5-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3(8),4,6,11,15(23),16,18,20-decaene
CID 90270374
3-(9,9-dimethylfluoren-3-yl)-9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazole
CID 142356903
1-[3-(9,9-dimethylfluoren-4-yl)phenyl]-6-phenyl-9-(4-phenylquinazolin-2-yl)carbazole
CID 148655486
7,7-dimethyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-5-(4-phenylquinazolin-2-yl)indeno[2,1-b]carbazole
CID 118517262
16,16-dimethyl-10-(4-phenylquinazolin-2-yl)-10-azahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,19,21,23-undecaene
CID 122464915
5,5-dimethyl-13-(4-phenylquinazolin-2-yl)-13-azaheptacyclo[14.12.0.03,14.04,12.06,11.017,22.023,28]octacosa-1,3(14),4(12),6,8,10,15,17,19,21,23,25,27-tridecaene;3,3-dimethyl-11-(4-phenylquinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene;10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene
CID 165110482
1-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]-6-phenyl-9-(4-phenylquinazolin-2-yl)carbazole
CID 142568323
1-(3-dibenzothiophen-2-ylphenyl)-6-phenyl-9-(4-phenylquinazolin-2-yl)carbazole
CID 142568439
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenylquinazolin-2-yl)carbazole
CID 129312343

Frequently Asked Questions

What is the IUPAC name of 8-(1-benzothiophen-3-yl)-10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole?
The IUPAC name of 8-(1-benzothiophen-3-yl)-10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole (CID 144827824) is 8-(1-benzothiophen-3-yl)-10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole.
What is the SMILES notation for 8-(1-benzothiophen-3-yl)-10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole?
The canonical SMILES for 8-(1-benzothiophen-3-yl)-10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole is CC1(C)c2ccccc2-c2c1c1cc(-c3csc4ccccc34)ccc1n2-c1nc(-c2ccccc2)c2ccccc2n1.
What is the InChIKey of 8-(1-benzothiophen-3-yl)-10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole?
The InChIKey is FKOGCEXSSXRZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27N3S/c1-39(2)31-17-9-6-15-27(31)37-35(39)29-22-25(30-23-43-34-19-11-8-14-26(30)34)20-21-33(29)42(37)38-40-32-18-10-7-16-28(32)36(41-38)24-12-4-3-5-13-24/h3-23H,1-2H3.
What are the key properties of 8-(1-benzothiophen-3-yl)-10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole?
8-(1-benzothiophen-3-yl)-10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole has a molecular weight of 569.73 g/mol, XLogP of 10.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-benzothiophen-3-yl)-10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole is sourced from PubChem (CID 144827824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).