12-[4-(4-dibenzothiophen-4-ylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-a]carbazole

C44H25N3S2 — CID 71291222

IUPAC12-[4-(4-dibenzothiophen-4-ylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc2c(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)nc2c1
InChIInChI=1S/C44H25N3S2/c1-5-16-35-33(12-1)41(27-22-20-26(21-23-27)28-14-9-15-32-30-11-3-7-18-37(30)49-43(28)32)46-44(45-35)47-36-17-6-2-10-29(36)31-24-25-39-40(42(31)47)34-13-4-8-19-38(34)48-39/h1-25H
InChIKeyFYIFZDMSGCLIEH-UHFFFAOYSA-N
MW659.84 g/mol
LogP12.80
Rot. Bonds3

About 12-[4-(4-dibenzothiophen-4-ylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-a]carbazole

12-[4-(4-dibenzothiophen-4-ylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 71291222) has the molecular formula C44H25N3S2 and a molecular weight of 659.84 g/mol. Its IUPAC name is 12-[4-(4-dibenzothiophen-4-ylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-[4-(4-dibenzothiophen-4-ylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-a]carbazole
PubChem CID71291222
Molecular FormulaC44H25N3S2
Molecular Weight659.84 g/mol
Exact Mass659.15
IUPAC Name12-[4-(4-dibenzothiophen-4-ylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc2c(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)nc2c1
InChIInChI=1S/C44H25N3S2/c1-5-16-35-33(12-1)41(27-22-20-26(21-23-27)28-14-9-15-32-30-11-3-7-18-37(30)49-43(28)32)46-44(45-35)47-36-17-6-2-10-29(36)31-24-25-39-40(42(31)47)34-13-4-8-19-38(34)48-39/h1-25H
InChIKeyFYIFZDMSGCLIEH-UHFFFAOYSA-N
XLogP12.80
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.84
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

23-(4-dibenzothiophen-4-ylquinazolin-2-yl)-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
CID 118545746
9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-naphtho[2,1-b][1]benzothiol-9-ylcarbazole
CID 142570384
9-(4-phenylquinazolin-2-yl)-18,24-dithia-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene
CID 146610266
9-(4-dibenzothiophen-4-ylquinazolin-2-yl)-18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 118672629
26-(4-phenylquinazolin-2-yl)-4,15-dithia-26-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene;26-(4-phenylquinazolin-2-yl)-4-oxa-15-thia-26-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene
CID 165057098
12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 129224804
1-naphtho[2,1-b][1]benzothiol-10-yl-9-(4-phenylquinazolin-2-yl)carbazole
CID 142572129
12-(4-dibenzofuran-4-ylquinazolin-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 71291213
12-[4-(4-isocyanophenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 140775848
22-phenyl-3-(4-phenylquinazolin-2-yl)-14-thia-3,22-diazahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene
CID 118602444
3-(4-phenylquinazolin-2-yl)-21,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
CID 118602281
23-[4-(2-methylphenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
CID 144645406

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-dibenzothiophen-4-ylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-[4-(4-dibenzothiophen-4-ylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-a]carbazole (CID 71291222) is 12-[4-(4-dibenzothiophen-4-ylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-[4-(4-dibenzothiophen-4-ylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-[4-(4-dibenzothiophen-4-ylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-a]carbazole is c1ccc2c(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)nc2c1.
What is the InChIKey of 12-[4-(4-dibenzothiophen-4-ylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is FYIFZDMSGCLIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N3S2/c1-5-16-35-33(12-1)41(27-22-20-26(21-23-27)28-14-9-15-32-30-11-3-7-18-37(30)49-43(28)32)46-44(45-35)47-36-17-6-2-10-29(36)31-24-25-39-40(42(31)47)34-13-4-8-19-38(34)48-39/h1-25H.
What are the key properties of 12-[4-(4-dibenzothiophen-4-ylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-a]carbazole?
12-[4-(4-dibenzothiophen-4-ylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 659.84 g/mol, XLogP of 12.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4-dibenzothiophen-4-ylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 71291222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).