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

C44H27NS — CID 170039111

IUPAC11-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
SMILESc1ccc(-n2c3ccc(-c4ccccc4-c4ccc5c6c(cccc46)-c4ccccc4S5)cc3c3ccc4ccccc4c32)cc1
InChIInChI=1S/C44H27NS/c1-2-12-30(13-3-1)45-40-25-22-29(27-39(40)38-23-21-28-11-4-5-15-32(28)44(38)45)31-14-6-7-16-33(31)34-24-26-42-43-36(34)18-10-19-37(43)35-17-8-9-20-41(35)46-42/h1-27H
InChIKeySGSKLJLGMRPCDN-UHFFFAOYSA-N
MW601.77 g/mol
LogP12.56
Rot. Bonds3

About 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

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 (PubChem CID 170039111) has the molecular formula C44H27NS and a molecular weight of 601.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-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
PubChem CID170039111
Molecular FormulaC44H27NS
Molecular Weight601.77 g/mol
Exact Mass601.19
IUPAC Name11-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
SMILESc1ccc(-n2c3ccc(-c4ccccc4-c4ccc5c6c(cccc46)-c4ccccc4S5)cc3c3ccc4ccccc4c32)cc1
InChIInChI=1S/C44H27NS/c1-2-12-30(13-3-1)45-40-25-22-29(27-39(40)38-23-21-28-11-4-5-15-32(28)44(38)45)31-14-6-7-16-33(31)34-24-26-42-43-36(34)18-10-19-37(43)35-17-8-9-20-41(35)46-42/h1-27H
InChIKeySGSKLJLGMRPCDN-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 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 with MolForge

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Related Compounds

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
12-[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]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 170042559
12-[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]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 170042519
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
11-phenyl-2-[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]benzo[a]carbazole
CID 177126789
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
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
11-[3-(3-fluoranthen-3-ylphenyl)phenyl]-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole
CID 130304405
11-[3-(2-fluoranthen-8-ylphenyl)phenyl]-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole
CID 130304252
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),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]carbazole
CID 170046255
9-[9-[4-(2-fluoranthen-3-ylphenyl)phenyl]carbazol-2-yl]-11-phenylbenzo[a]carbazole
CID 130304406

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-n2c3ccc(-c4ccccc4-c4ccc5c6c(cccc46)-c4ccccc4S5)cc3c3ccc4ccccc4c32)cc1.
What is the InChIKey of 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?
The InChIKey is SGSKLJLGMRPCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NS/c1-2-12-30(13-3-1)45-40-25-22-29(27-39(40)38-23-21-28-11-4-5-15-32(28)44(38)45)31-14-6-7-16-33(31)34-24-26-42-43-36(34)18-10-19-37(43)35-17-8-9-20-41(35)46-42/h1-27H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 170039111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).