17-(3-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)-8-thia-17-azahexacyclo[14.11.0.02,7.09,14.018,27.019,24]heptacosa-1(16),2,4,6,9,11,13,18(27),19,21,23,25-dodecaene

C49H33NS — CID 145217973

IUPAC17-(3-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)-8-thia-17-azahexacyclo[14.11.0.02,7.09,14.018,27.019,24]heptacosa-1(16),2,4,6,9,11,13,18(27),19,21,23,25-dodecaene
SMILESC1=CC(c2ccc3c4ccccc4c4ccccc4c3c2)=CC(n2c3c(c4ccc5ccccc5c42)-c2ccccc2Sc2ccccc2C3)C1
InChIInChI=1S/C49H33NS/c1-3-16-36-31(12-1)24-27-43-48-42-21-8-10-23-47(42)51-46-22-9-2-13-34(46)30-45(48)50(49(36)43)35-15-11-14-32(28-35)33-25-26-41-39-19-5-4-17-37(39)38-18-6-7-20-40(38)44(41)29-33/h1-14,16-29,35H,15,30H2
InChIKeyOIRFFRBWCOUBLQ-UHFFFAOYSA-N
MW667.88 g/mol
LogP13.56
Rot. Bonds2

About 17-(3-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)-8-thia-17-azahexacyclo[14.11.0.02,7.09,14.018,27.019,24]heptacosa-1(16),2,4,6,9,11,13,18(27),19,21,23,25-dodecaene

17-(3-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)-8-thia-17-azahexacyclo[14.11.0.02,7.09,14.018,27.019,24]heptacosa-1(16),2,4,6,9,11,13,18(27),19,21,23,25-dodecaene (PubChem CID 145217973) has the molecular formula C49H33NS and a molecular weight of 667.88 g/mol. Its IUPAC name is 17-(3-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)-8-thia-17-azahexacyclo[14.11.0.02,7.09,14.018,27.019,24]heptacosa-1(16),2,4,6,9,11,13,18(27),19,21,23,25-dodecaene.

Molecular Properties

Compound Name17-(3-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)-8-thia-17-azahexacyclo[14.11.0.02,7.09,14.018,27.019,24]heptacosa-1(16),2,4,6,9,11,13,18(27),19,21,23,25-dodecaene
PubChem CID145217973
Molecular FormulaC49H33NS
Molecular Weight667.88 g/mol
Exact Mass667.23
IUPAC Name17-(3-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)-8-thia-17-azahexacyclo[14.11.0.02,7.09,14.018,27.019,24]heptacosa-1(16),2,4,6,9,11,13,18(27),19,21,23,25-dodecaene
SMILESC1=CC(c2ccc3c4ccccc4c4ccccc4c3c2)=CC(n2c3c(c4ccc5ccccc5c42)-c2ccccc2Sc2ccccc2C3)C1
InChIInChI=1S/C49H33NS/c1-3-16-36-31(12-1)24-27-43-48-42-21-8-10-23-47(42)51-46-22-9-2-13-34(46)30-45(48)50(49(36)43)35-15-11-14-32(28-35)33-25-26-41-39-19-5-4-17-37(39)38-18-6-7-20-40(38)44(41)29-33/h1-14,16-29,35H,15,30H2
InChIKeyOIRFFRBWCOUBLQ-UHFFFAOYSA-N
XLogP13.56
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.88
LogP ≤ 513.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 17-(3-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)-8-thia-17-azahexacyclo[14.11.0.02,7.09,14.018,27.019,24]heptacosa-1(16),2,4,6,9,11,13,18(27),19,21,23,25-dodecaene with MolForge

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Related Compounds

12-[3-[6-(3,4-dihydronaphthalen-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene
CID 146360502
2-(2-methyl-10-naphthalen-2-ylanthracen-9-yl)-9H-thioxanthene
CID 89139320
2-(4-triphenylen-2-ylphenyl)thianthrene
CID 129224061
acetylene;2-[(9E,11Z)-10-tricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,9,11,14,16-octaenyl]-8-(4-triphenylen-2-ylphenyl)chrysene
CID 144660064
3-[9-(4-phenylphenyl)carbazol-3-yl]-9-[3-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]carbazole
CID 166859669
7-(2-triphenylen-2-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaene
CID 88923796
7-cyclohexa-2,4-dien-1-yl-8-[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[c]carbazole
CID 170045040
2-[4-(7-phenyltriphenylen-2-yl)phenyl]thianthrene
CID 88923210
10-(3-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-9-(3-naphthalen-1-ylphenyl)-2-(2-phenylphenyl)anthracene
CID 143060198
4-thianthren-2-yl-2-triphenylen-2-ylpyrimidine
CID 129223929
2-(6-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-9,10-dinaphthalen-1-ylanthracene
CID 143617555
2-[4-(7-naphthalen-1-ylnaphthalen-2-yl)phenyl]triphenylene
CID 123541562

Frequently Asked Questions

What is the IUPAC name of 17-(3-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)-8-thia-17-azahexacyclo[14.11.0.02,7.09,14.018,27.019,24]heptacosa-1(16),2,4,6,9,11,13,18(27),19,21,23,25-dodecaene?
The IUPAC name of 17-(3-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)-8-thia-17-azahexacyclo[14.11.0.02,7.09,14.018,27.019,24]heptacosa-1(16),2,4,6,9,11,13,18(27),19,21,23,25-dodecaene (CID 145217973) is 17-(3-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)-8-thia-17-azahexacyclo[14.11.0.02,7.09,14.018,27.019,24]heptacosa-1(16),2,4,6,9,11,13,18(27),19,21,23,25-dodecaene.
What is the SMILES notation for 17-(3-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)-8-thia-17-azahexacyclo[14.11.0.02,7.09,14.018,27.019,24]heptacosa-1(16),2,4,6,9,11,13,18(27),19,21,23,25-dodecaene?
The canonical SMILES for 17-(3-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)-8-thia-17-azahexacyclo[14.11.0.02,7.09,14.018,27.019,24]heptacosa-1(16),2,4,6,9,11,13,18(27),19,21,23,25-dodecaene is C1=CC(c2ccc3c4ccccc4c4ccccc4c3c2)=CC(n2c3c(c4ccc5ccccc5c42)-c2ccccc2Sc2ccccc2C3)C1.
What is the InChIKey of 17-(3-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)-8-thia-17-azahexacyclo[14.11.0.02,7.09,14.018,27.019,24]heptacosa-1(16),2,4,6,9,11,13,18(27),19,21,23,25-dodecaene?
The InChIKey is OIRFFRBWCOUBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33NS/c1-3-16-36-31(12-1)24-27-43-48-42-21-8-10-23-47(42)51-46-22-9-2-13-34(46)30-45(48)50(49(36)43)35-15-11-14-32(28-35)33-25-26-41-39-19-5-4-17-37(39)38-18-6-7-20-40(38)44(41)29-33/h1-14,16-29,35H,15,30H2.
What are the key properties of 17-(3-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)-8-thia-17-azahexacyclo[14.11.0.02,7.09,14.018,27.019,24]heptacosa-1(16),2,4,6,9,11,13,18(27),19,21,23,25-dodecaene?
17-(3-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)-8-thia-17-azahexacyclo[14.11.0.02,7.09,14.018,27.019,24]heptacosa-1(16),2,4,6,9,11,13,18(27),19,21,23,25-dodecaene has a molecular weight of 667.88 g/mol, XLogP of 13.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(3-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)-8-thia-17-azahexacyclo[14.11.0.02,7.09,14.018,27.019,24]heptacosa-1(16),2,4,6,9,11,13,18(27),19,21,23,25-dodecaene is sourced from PubChem (CID 145217973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).