3-[4-[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]phenyl]-9-phenylcarbazole

C46H29NS — CID 177127166

IUPAC3-[4-[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]phenyl]-9-phenylcarbazole
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c4c(cccc24)-c2cc(-c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4)ccc2S3)c([2H])c1[2H]
InChIInChI=1S/C46H29NS/c1-3-10-32(11-4-1)36-24-27-45-46-38(36)15-9-16-39(46)41-29-34(23-26-44(41)48-45)31-20-18-30(19-21-31)33-22-25-43-40(28-33)37-14-7-8-17-42(37)47(43)35-12-5-2-6-13-35/h1-29H/i1D,3D,4D,10D,11D
InChIKeyOUULFDBLIQGGIQ-PTWMICIRSA-N
MW632.84 g/mol
LogP13.07
Rot. Bonds4

About 3-[4-[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]phenyl]-9-phenylcarbazole

3-[4-[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]phenyl]-9-phenylcarbazole (PubChem CID 177127166) has the molecular formula C46H29NS and a molecular weight of 632.84 g/mol. Its IUPAC name is 3-[4-[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]phenyl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[4-[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]phenyl]-9-phenylcarbazole
PubChem CID177127166
Molecular FormulaC46H29NS
Molecular Weight632.84 g/mol
Exact Mass632.23
IUPAC Name3-[4-[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]phenyl]-9-phenylcarbazole
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c4c(cccc24)-c2cc(-c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4)ccc2S3)c([2H])c1[2H]
InChIInChI=1S/C46H29NS/c1-3-10-32(11-4-1)36-24-27-45-46-38(36)15-9-16-39(46)41-29-34(23-26-44(41)48-45)31-20-18-30(19-21-31)33-22-25-43-40(28-33)37-14-7-8-17-42(37)47(43)35-12-5-2-6-13-35/h1-29H/i1D,3D,4D,10D,11D
InChIKeyOUULFDBLIQGGIQ-PTWMICIRSA-N
XLogP13.07
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.84
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[4-[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]phenyl]-9-phenylcarbazole with MolForge

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Related Compounds

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
3-[9-[4-(3-fluoranthen-3-ylphenyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 71291349
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
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
3-[9-(3-fluoranthen-3-ylphenyl)carbazol-3-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole;3-[9-(3-fluoranthen-3-ylphenyl)carbazol-3-yl]-9-[4-(trideuteriomethyl)phenyl]carbazole
CID 158198948
3-[9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 177077367
9-phenyl-3-[8-(9-phenylcarbazol-4-yl)fluoranthen-3-yl]carbazole
CID 122434651
6-(3,6-diphenylcarbazol-9-yl)-21-phenyl-2-thia-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene
CID 167137734
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
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
21-phenyl-5-[4-(3-phenylcarbazol-9-yl)phenyl]-2-thia-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene
CID 170448329
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[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]phenyl]-9-phenylcarbazole?
The IUPAC name of 3-[4-[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]phenyl]-9-phenylcarbazole (CID 177127166) is 3-[4-[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]phenyl]-9-phenylcarbazole.
What is the SMILES notation for 3-[4-[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]phenyl]-9-phenylcarbazole?
The canonical SMILES for 3-[4-[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]phenyl]-9-phenylcarbazole is [2H]c1c([2H])c([2H])c(-c2ccc3c4c(cccc24)-c2cc(-c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4)ccc2S3)c([2H])c1[2H].
What is the InChIKey of 3-[4-[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]phenyl]-9-phenylcarbazole?
The InChIKey is OUULFDBLIQGGIQ-PTWMICIRSA-N. The full InChI is InChI=1S/C46H29NS/c1-3-10-32(11-4-1)36-24-27-45-46-38(36)15-9-16-39(46)41-29-34(23-26-44(41)48-45)31-20-18-30(19-21-31)33-22-25-43-40(28-33)37-14-7-8-17-42(37)47(43)35-12-5-2-6-13-35/h1-29H/i1D,3D,4D,10D,11D.
What are the key properties of 3-[4-[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]phenyl]-9-phenylcarbazole?
3-[4-[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]phenyl]-9-phenylcarbazole has a molecular weight of 632.84 g/mol, XLogP of 13.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[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]phenyl]-9-phenylcarbazole is sourced from PubChem (CID 177127166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).