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

C44H27NS — CID 177126789

IUPAC11-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
SMILESc1ccc(-n2c3ccccc3c3ccc4ccc(-c5ccc(-c6ccc7c(c6)-c6cccc8cccc(c68)S7)cc5)cc4c32)cc1
InChIInChI=1S/C44H27NS/c1-2-10-34(11-3-1)45-40-14-5-4-12-35(40)37-24-22-30-20-21-32(26-38(30)44(37)45)28-16-18-29(19-17-28)33-23-25-41-39(27-33)36-13-6-8-31-9-7-15-42(46-41)43(31)36/h1-27H
InChIKeyNRRXAKYZOFPRSS-UHFFFAOYSA-N
MW601.77 g/mol
LogP12.56
Rot. Bonds3

About 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

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 (PubChem CID 177126789) has the molecular formula C44H27NS and a molecular weight of 601.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-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
PubChem CID177126789
Molecular FormulaC44H27NS
Molecular Weight601.77 g/mol
Exact Mass601.19
IUPAC Name11-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
SMILESc1ccc(-n2c3ccccc3c3ccc4ccc(-c5ccc(-c6ccc7c(c6)-c6cccc8cccc(c68)S7)cc5)cc4c32)cc1
InChIInChI=1S/C44H27NS/c1-2-10-34(11-3-1)45-40-14-5-4-12-35(40)37-24-22-30-20-21-32(26-38(30)44(37)45)28-16-18-29(19-17-28)33-23-25-41-39(27-33)36-13-6-8-31-9-7-15-42(46-41)43(31)36/h1-27H
InChIKeyNRRXAKYZOFPRSS-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-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 with MolForge

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Related Compounds

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-(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
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
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-[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-6-[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 170043398
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
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
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
5-phenyl-7-(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[b]carbazole
CID 170038362
9-[9-(4-fluoranthen-8-ylphenyl)carbazol-3-yl]-11-phenylbenzo[a]carbazole
CID 130304356
11-[4-(3-fluoranthen-8-ylphenyl)phenyl]-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole
CID 130304278

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-n2c3ccccc3c3ccc4ccc(-c5ccc(-c6ccc7c(c6)-c6cccc8cccc(c68)S7)cc5)cc4c32)cc1.
What is the InChIKey of 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?
The InChIKey is NRRXAKYZOFPRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NS/c1-2-10-34(11-3-1)45-40-14-5-4-12-35(40)37-24-22-30-20-21-32(26-38(30)44(37)45)28-16-18-29(19-17-28)33-23-25-41-39(27-33)36-13-6-8-31-9-7-15-42(46-41)43(31)36/h1-27H.
What are the key properties of 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?
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 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-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 is sourced from PubChem (CID 177126789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).