20-(3-bromophenyl)-16-cyclohexa-1,5-dien-1-yl-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene

C34H22BrNS — CID 126718367

IUPAC20-(3-bromophenyl)-16-cyclohexa-1,5-dien-1-yl-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene
SMILESBrc1cccc(-c2ccc3c(c2)c2cc4c(ccc5sc6ccccc6c54)cc2n3C2=CCCC=C2)c1
InChIInChI=1S/C34H22BrNS/c35-24-8-6-7-21(17-24)22-13-15-30-28(18-22)29-20-27-23(19-31(29)36(30)25-9-2-1-3-10-25)14-16-33-34(27)26-11-4-5-12-32(26)37-33/h2,4-20H,1,3H2
InChIKeyHWNDJSVGSQAFIU-UHFFFAOYSA-N
MW556.53 g/mol
LogP10.94
Rot. Bonds2

About 20-(3-bromophenyl)-16-cyclohexa-1,5-dien-1-yl-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene

20-(3-bromophenyl)-16-cyclohexa-1,5-dien-1-yl-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene (PubChem CID 126718367) has the molecular formula C34H22BrNS and a molecular weight of 556.53 g/mol. Its IUPAC name is 20-(3-bromophenyl)-16-cyclohexa-1,5-dien-1-yl-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene.

Molecular Properties

Compound Name20-(3-bromophenyl)-16-cyclohexa-1,5-dien-1-yl-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene
PubChem CID126718367
Molecular FormulaC34H22BrNS
Molecular Weight556.53 g/mol
Exact Mass555.07
IUPAC Name20-(3-bromophenyl)-16-cyclohexa-1,5-dien-1-yl-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene
SMILESBrc1cccc(-c2ccc3c(c2)c2cc4c(ccc5sc6ccccc6c54)cc2n3C2=CCCC=C2)c1
InChIInChI=1S/C34H22BrNS/c35-24-8-6-7-21(17-24)22-13-15-30-28(18-22)29-20-27-23(19-31(29)36(30)25-9-2-1-3-10-25)14-16-33-34(27)26-11-4-5-12-32(26)37-33/h2,4-20H,1,3H2
InChIKeyHWNDJSVGSQAFIU-UHFFFAOYSA-N
XLogP10.94
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.53
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 20-(3-bromophenyl)-16-cyclohexa-1,5-dien-1-yl-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene with MolForge

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Related Compounds

2-[8-(3-chlorophenyl)dibenzothiophen-2-yl]-9-cyclohexa-1,5-dien-1-ylcarbazole
CID 145430412
12-cyclohexa-1,5-dien-1-yl-16-(3-dibenzothiophen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 166995313
3-cyclohexa-1,5-dien-1-yl-9-dibenzothiophen-1-ylcarbazole
CID 129111753
16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
CID 122466032
9-cyclohexa-1,5-dien-1-yl-3-[9-(2-dibenzofuran-4-yl-4-phenylquinazolin-6-yl)dibenzothiophen-2-yl]carbazole
CID 166905213
16-cyclohexa-1,5-dien-1-yl-20-dibenzothiophen-4-yl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
CID 145347742
benzene;4-[6-(4-bromophenyl)-9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl]-N-methyl-N-phenylaniline
CID 145407612
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-9-phenylcarbazol-3-amine
CID 170041721
9-cyclohexa-1,5-dien-1-yl-2-(10-phenanthren-2-ylanthracen-9-yl)carbazole
CID 89189458
9-cyclohexa-1,5-dien-1-yl-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 155112233
3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 123699580
9-dibenzothiophen-1-yl-3-(9-dibenzothiophen-1-ylcarbazol-3-yl)carbazole
CID 90294485

Frequently Asked Questions

What is the IUPAC name of 20-(3-bromophenyl)-16-cyclohexa-1,5-dien-1-yl-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene?
The IUPAC name of 20-(3-bromophenyl)-16-cyclohexa-1,5-dien-1-yl-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene (CID 126718367) is 20-(3-bromophenyl)-16-cyclohexa-1,5-dien-1-yl-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene.
What is the SMILES notation for 20-(3-bromophenyl)-16-cyclohexa-1,5-dien-1-yl-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene?
The canonical SMILES for 20-(3-bromophenyl)-16-cyclohexa-1,5-dien-1-yl-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene is Brc1cccc(-c2ccc3c(c2)c2cc4c(ccc5sc6ccccc6c54)cc2n3C2=CCCC=C2)c1.
What is the InChIKey of 20-(3-bromophenyl)-16-cyclohexa-1,5-dien-1-yl-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene?
The InChIKey is HWNDJSVGSQAFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22BrNS/c35-24-8-6-7-21(17-24)22-13-15-30-28(18-22)29-20-27-23(19-31(29)36(30)25-9-2-1-3-10-25)14-16-33-34(27)26-11-4-5-12-32(26)37-33/h2,4-20H,1,3H2.
What are the key properties of 20-(3-bromophenyl)-16-cyclohexa-1,5-dien-1-yl-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene?
20-(3-bromophenyl)-16-cyclohexa-1,5-dien-1-yl-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene has a molecular weight of 556.53 g/mol, XLogP of 10.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(3-bromophenyl)-16-cyclohexa-1,5-dien-1-yl-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene is sourced from PubChem (CID 126718367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).