7-[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]phenyl]benzo[c]carbazole

C44H27NS — CID 177127728

IUPAC7-[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]phenyl]benzo[c]carbazole
SMILESc1ccc(-n2c3ccccc3c3c4ccccc4ccc32)c(-c2ccc(-c3ccc4c(c3)-c3cccc5cccc(c35)S4)cc2)c1
InChIInChI=1S/C44H27NS/c1-2-13-34-29(9-1)23-25-40-44(34)36-14-4-6-17-39(36)45(40)38-16-5-3-12-33(38)30-21-19-28(20-22-30)32-24-26-41-37(27-32)35-15-7-10-31-11-8-18-42(46-41)43(31)35/h1-27H
InChIKeyNMMPULMHYTWKCS-UHFFFAOYSA-N
MW601.77 g/mol
LogP12.56
Rot. Bonds3

About 7-[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]phenyl]benzo[c]carbazole

7-[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]phenyl]benzo[c]carbazole (PubChem CID 177127728) has the molecular formula C44H27NS and a molecular weight of 601.77 g/mol. Its IUPAC name is 7-[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]phenyl]benzo[c]carbazole.

Molecular Properties

Compound Name7-[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]phenyl]benzo[c]carbazole
PubChem CID177127728
Molecular FormulaC44H27NS
Molecular Weight601.77 g/mol
Exact Mass601.19
IUPAC Name7-[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]phenyl]benzo[c]carbazole
SMILESc1ccc(-n2c3ccccc3c3c4ccccc4ccc32)c(-c2ccc(-c3ccc4c(c3)-c3cccc5cccc(c35)S4)cc2)c1
InChIInChI=1S/C44H27NS/c1-2-13-34-29(9-1)23-25-40-44(34)36-14-4-6-17-39(36)45(40)38-16-5-3-12-33(38)30-21-19-28(20-22-30)32-24-26-41-37(27-32)35-15-7-10-31-11-8-18-42(46-41)43(31)35/h1-27H
InChIKeyNMMPULMHYTWKCS-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 7-[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]phenyl]benzo[c]carbazole with MolForge

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Related Compounds

7-[3-(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[c]carbazole
CID 170042328
7-[3-[3-(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]phenyl]benzo[c]carbazole
CID 170044059
7-phenyl-10-[2-(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[c]carbazole
CID 170043235
7-phenyl-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)benzo[c]carbazole
CID 170042326
9-naphthalen-1-yl-3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)carbazole
CID 177297850
5-[4-[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]phenyl]benzo[b]carbazole
CID 170041535
7-phenyl-5-[3-(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[c]carbazole
CID 170044058
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
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
diphenyl-[4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)carbazol-9-yl]phenyl]borane
CID 177128087
N-[4-[4-(2-benzo[c]carbazol-7-ylphenyl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 167322316
7-[2-[4-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[c]carbazole
CID 167032390

Frequently Asked Questions

What is the IUPAC name of 7-[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]phenyl]benzo[c]carbazole?
The IUPAC name of 7-[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]phenyl]benzo[c]carbazole (CID 177127728) is 7-[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]phenyl]benzo[c]carbazole.
What is the SMILES notation for 7-[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]phenyl]benzo[c]carbazole?
The canonical SMILES for 7-[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]phenyl]benzo[c]carbazole is c1ccc(-n2c3ccccc3c3c4ccccc4ccc32)c(-c2ccc(-c3ccc4c(c3)-c3cccc5cccc(c35)S4)cc2)c1.
What is the InChIKey of 7-[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]phenyl]benzo[c]carbazole?
The InChIKey is NMMPULMHYTWKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NS/c1-2-13-34-29(9-1)23-25-40-44(34)36-14-4-6-17-39(36)45(40)38-16-5-3-12-33(38)30-21-19-28(20-22-30)32-24-26-41-37(27-32)35-15-7-10-31-11-8-18-42(46-41)43(31)35/h1-27H.
What are the key properties of 7-[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]phenyl]benzo[c]carbazole?
7-[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]phenyl]benzo[c]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 7-[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]phenyl]benzo[c]carbazole is sourced from PubChem (CID 177127728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).