5-phenyl-4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole

C44H27NS — CID 170040861

IUPAC5-phenyl-4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole
SMILESc1ccc(-n2c3cc4ccccc4cc3c3cccc(-c4cccc(-c5ccc6c7c(cccc57)-c5ccccc5S6)c4)c32)cc1
InChIInChI=1S/C44H27NS/c1-2-15-32(16-3-1)45-40-27-29-12-5-4-11-28(29)26-39(40)38-21-9-18-34(44(38)45)31-14-8-13-30(25-31)33-23-24-42-43-36(33)19-10-20-37(43)35-17-6-7-22-41(35)46-42/h1-27H
InChIKeyIALNXROLNLAART-UHFFFAOYSA-N
MW601.77 g/mol
LogP12.56
Rot. Bonds3

About 5-phenyl-4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole

5-phenyl-4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole (PubChem CID 170040861) has the molecular formula C44H27NS and a molecular weight of 601.77 g/mol. Its IUPAC name is 5-phenyl-4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole.

Molecular Properties

Compound Name5-phenyl-4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole
PubChem CID170040861
Molecular FormulaC44H27NS
Molecular Weight601.77 g/mol
Exact Mass601.19
IUPAC Name5-phenyl-4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole
SMILESc1ccc(-n2c3cc4ccccc4cc3c3cccc(-c4cccc(-c5ccc6c7c(cccc57)-c5ccccc5S6)c4)c32)cc1
InChIInChI=1S/C44H27NS/c1-2-15-32(16-3-1)45-40-27-29-12-5-4-11-28(29)26-39(40)38-21-9-18-34(44(38)45)31-14-8-13-30(25-31)33-23-24-42-43-36(33)19-10-20-37(43)35-17-6-7-22-41(35)46-42/h1-27H
InChIKeyIALNXROLNLAART-UHFFFAOYSA-N
XLogP12.56
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.77
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-phenyl-4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole with MolForge

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Related Compounds

12-[4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 170044270
5-phenyl-3-[2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole
CID 170039205
9-phenyl-1-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]carbazole
CID 170046255
11-phenyl-8-[2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[a]carbazole
CID 170039111
5-phenyl-8-[2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole
CID 170039208
11-phenyl-2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)benzo[a]carbazole
CID 170038500
5-phenyl-6-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole
CID 170041761
5-phenyl-7-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)benzo[b]carbazole
CID 170038575
12-[4-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 170045191
10-[12-(2,3,4,5,6-pentadeuteriophenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-11-phenylbenzo[a]carbazole
CID 177127162
9-phenyl-1-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]carbazole
CID 177127872
N-methyl-N-phenyl-4-(5-phenylbenzo[h]carbazol-4-yl)aniline
CID 126631057

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole?
The IUPAC name of 5-phenyl-4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole (CID 170040861) is 5-phenyl-4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole.
What is the SMILES notation for 5-phenyl-4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole?
The canonical SMILES for 5-phenyl-4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole is c1ccc(-n2c3cc4ccccc4cc3c3cccc(-c4cccc(-c5ccc6c7c(cccc57)-c5ccccc5S6)c4)c32)cc1.
What is the InChIKey of 5-phenyl-4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole?
The InChIKey is IALNXROLNLAART-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NS/c1-2-15-32(16-3-1)45-40-27-29-12-5-4-11-28(29)26-39(40)38-21-9-18-34(44(38)45)31-14-8-13-30(25-31)33-23-24-42-43-36(33)19-10-20-37(43)35-17-6-7-22-41(35)46-42/h1-27H.
What are the key properties of 5-phenyl-4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole?
5-phenyl-4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole has a molecular weight of 601.77 g/mol, XLogP of 12.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole is sourced from PubChem (CID 170040861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).