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

C44H27NS — CID 177127162

IUPAC10-[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
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c4c(cccc24)-c2cc(-c4cccc5c6ccc7ccccc7c6n(-c6ccccc6)c45)ccc2S3)c([2H])c1[2H]
InChIInChI=1S/C44H27NS/c1-3-11-28(12-4-1)32-24-26-41-42-35(32)18-10-19-36(42)39-27-30(22-25-40(39)46-41)34-17-9-20-37-38-23-21-29-13-7-8-16-33(29)43(38)45(44(34)37)31-14-5-2-6-15-31/h1-27H/i1D,3D,4D,11D,12D
InChIKeyUPZBEYODMTTXSW-KTRFVSTQSA-N
MW606.80 g/mol
LogP12.56
Rot. Bonds3

About 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

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 (PubChem CID 177127162) has the molecular formula C44H27NS and a molecular weight of 606.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-[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
PubChem CID177127162
Molecular FormulaC44H27NS
Molecular Weight606.80 g/mol
Exact Mass606.22
IUPAC Name10-[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
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c4c(cccc24)-c2cc(-c4cccc5c6ccc7ccccc7c6n(-c6ccccc6)c45)ccc2S3)c([2H])c1[2H]
InChIInChI=1S/C44H27NS/c1-3-11-28(12-4-1)32-24-26-41-42-35(32)18-10-19-36(42)39-27-30(22-25-40(39)46-41)34-17-9-20-37-38-23-21-29-13-7-8-16-33(29)43(38)45(44(34)37)31-14-5-2-6-15-31/h1-27H/i1D,3D,4D,11D,12D
InChIKeyUPZBEYODMTTXSW-KTRFVSTQSA-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 ≤ 500606.80
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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
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
12-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-pyren-1-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171045609
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
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
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-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
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
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-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
10-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole
CID 170041075
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(-c2ccc3c4c(cccc24)-c2cc(-c4cccc5c6ccc7ccccc7c6n(-c6ccccc6)c45)ccc2S3)c([2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is UPZBEYODMTTXSW-KTRFVSTQSA-N. The full InChI is InChI=1S/C44H27NS/c1-3-11-28(12-4-1)32-24-26-41-42-35(32)18-10-19-36(42)39-27-30(22-25-40(39)46-41)34-17-9-20-37-38-23-21-29-13-7-8-16-33(29)43(38)45(44(34)37)31-14-5-2-6-15-31/h1-27H/i1D,3D,4D,11D,12D.
What are the key properties of 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?
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 has a molecular weight of 606.80 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 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 is sourced from PubChem (CID 177127162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).