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

C40H25NS — CID 177127872

IUPAC9-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
SMILESc1ccc(-n2c3ccccc3c3cccc(-c4ccc(-c5ccc6c(c5)-c5cccc7cccc(c57)S6)cc4)c32)cc1
InChIInChI=1S/C40H25NS/c1-2-11-30(12-3-1)41-36-17-5-4-13-32(36)34-16-8-14-31(40(34)41)27-21-19-26(20-22-27)29-23-24-37-35(25-29)33-15-6-9-28-10-7-18-38(42-37)39(28)33/h1-25H
InChIKeyCHAYKZIDGDAWKB-UHFFFAOYSA-N
MW551.71 g/mol
LogP11.40
Rot. Bonds3

About 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

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 (PubChem CID 177127872) has the molecular formula C40H25NS and a molecular weight of 551.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID177127872
Molecular FormulaC40H25NS
Molecular Weight551.71 g/mol
Exact Mass551.17
IUPAC Name9-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
SMILESc1ccc(-n2c3ccccc3c3cccc(-c4ccc(-c5ccc6c(c5)-c5cccc7cccc(c57)S6)cc4)c32)cc1
InChIInChI=1S/C40H25NS/c1-2-11-30(12-3-1)41-36-17-5-4-13-32(36)34-16-8-14-31(40(34)41)27-21-19-26(20-22-27)29-23-24-37-35(25-29)33-15-6-9-28-10-7-18-38(42-37)39(28)33/h1-25H
InChIKeyCHAYKZIDGDAWKB-UHFFFAOYSA-N
XLogP11.40
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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
12-[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]-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 170044952
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-[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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-n2c3ccccc3c3cccc(-c4ccc(-c5ccc6c(c5)-c5cccc7cccc(c57)S6)cc4)c32)cc1.
What is the InChIKey of 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?
The InChIKey is CHAYKZIDGDAWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25NS/c1-2-11-30(12-3-1)41-36-17-5-4-13-32(36)34-16-8-14-31(40(34)41)27-21-19-26(20-22-27)29-23-24-37-35(25-29)33-15-6-9-28-10-7-18-38(42-37)39(28)33/h1-25H.
What are the key properties of 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?
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 has a molecular weight of 551.71 g/mol, XLogP of 11.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177127872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).