2-(8-naphtho[2,1-b][1]benzofuran-9-ylbenzo[c]carbazol-7-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C48H27N3OS — CID 142569946

IUPAC2-(8-naphtho[2,1-b][1]benzofuran-9-ylbenzo[c]carbazol-7-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4ccc5ccccc5c4c4cccc(-c5ccc6c(c5)oc5ccc7ccccc7c56)c43)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C48H27N3OS/c1-2-13-30(14-3-1)44-47-45(36-17-8-9-20-41(36)53-47)50-48(49-44)51-38-25-22-28-11-4-6-15-32(28)42(38)37-19-10-18-34(46(37)51)31-21-24-35-40(27-31)52-39-26-23-29-12-5-7-16-33(29)43(35)39/h1-27H
InChIKeyIJKWJXAXTFQTQT-UHFFFAOYSA-N
MW693.83 g/mol
LogP13.48
Rot. Bonds3

About 2-(8-naphtho[2,1-b][1]benzofuran-9-ylbenzo[c]carbazol-7-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-(8-naphtho[2,1-b][1]benzofuran-9-ylbenzo[c]carbazol-7-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 142569946) has the molecular formula C48H27N3OS and a molecular weight of 693.83 g/mol. Its IUPAC name is 2-(8-naphtho[2,1-b][1]benzofuran-9-ylbenzo[c]carbazol-7-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(8-naphtho[2,1-b][1]benzofuran-9-ylbenzo[c]carbazol-7-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID142569946
Molecular FormulaC48H27N3OS
Molecular Weight693.83 g/mol
Exact Mass693.19
IUPAC Name2-(8-naphtho[2,1-b][1]benzofuran-9-ylbenzo[c]carbazol-7-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4ccc5ccccc5c4c4cccc(-c5ccc6c(c5)oc5ccc7ccccc7c56)c43)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C48H27N3OS/c1-2-13-30(14-3-1)44-47-45(36-17-8-9-20-41(36)53-47)50-48(49-44)51-38-25-22-28-11-4-6-15-32(28)42(38)37-19-10-18-34(46(37)51)31-21-24-35-40(27-31)52-39-26-23-29-12-5-7-16-33(29)43(35)39/h1-27H
InChIKeyIJKWJXAXTFQTQT-UHFFFAOYSA-N
XLogP13.48
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.83
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(19-naphtho[2,1-b][1]benzofuran-10-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 142569719
7-(4-naphtho[2,1-b][1]benzofuran-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-diphenylbenzo[c]carbazol-10-amine
CID 155485338
5-naphthalen-2-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene
CID 155335297
2-benzo[c]carbazol-7-yl-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 166849685
2-naphtho[2,1-b][1]benzofuran-9-yl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 169048407
2-(4-dibenzofuran-2-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 142571288
2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 162473071
2-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154597902
18-phenyl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15(20),16,18,21-undecaene
CID 155335507
18-phenyl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15(20),16,18,21-undecaene
CID 155335601
7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-8-naphtho[2,1-b][1]benzofuran-10-ylbenzo[c]carbazole
CID 142571239
2-[7-(10-phenylbenzo[c]carbazol-7-yl)dibenzofuran-1-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 162501414

Frequently Asked Questions

What is the IUPAC name of 2-(8-naphtho[2,1-b][1]benzofuran-9-ylbenzo[c]carbazol-7-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(8-naphtho[2,1-b][1]benzofuran-9-ylbenzo[c]carbazol-7-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 142569946) is 2-(8-naphtho[2,1-b][1]benzofuran-9-ylbenzo[c]carbazol-7-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(8-naphtho[2,1-b][1]benzofuran-9-ylbenzo[c]carbazol-7-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(8-naphtho[2,1-b][1]benzofuran-9-ylbenzo[c]carbazol-7-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-n3c4ccc5ccccc5c4c4cccc(-c5ccc6c(c5)oc5ccc7ccccc7c56)c43)nc3c2sc2ccccc23)cc1.
What is the InChIKey of 2-(8-naphtho[2,1-b][1]benzofuran-9-ylbenzo[c]carbazol-7-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is IJKWJXAXTFQTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N3OS/c1-2-13-30(14-3-1)44-47-45(36-17-8-9-20-41(36)53-47)50-48(49-44)51-38-25-22-28-11-4-6-15-32(28)42(38)37-19-10-18-34(46(37)51)31-21-24-35-40(27-31)52-39-26-23-29-12-5-7-16-33(29)43(35)39/h1-27H.
What are the key properties of 2-(8-naphtho[2,1-b][1]benzofuran-9-ylbenzo[c]carbazol-7-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-(8-naphtho[2,1-b][1]benzofuran-9-ylbenzo[c]carbazol-7-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 693.83 g/mol, XLogP of 13.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-naphtho[2,1-b][1]benzofuran-9-ylbenzo[c]carbazol-7-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 142569946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).