15-[4-(4-methylphenyl)sulfanylphenyl]-11,18-diphenyl-11,15,18-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene

C49H33N3S — CID 171844861

IUPAC15-[4-(4-methylphenyl)sulfanylphenyl]-11,18-diphenyl-11,15,18-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
SMILESCc1ccc(Sc2ccc(-n3c4cc5c(cc4c4ccc6c7ccccc7n(-c7ccccc7)c6c43)c3ccccc3n5-c3ccccc3)cc2)cc1
InChIInChI=1S/C49H33N3S/c1-32-20-24-36(25-21-32)53-37-26-22-35(23-27-37)52-47-31-46-42(39-17-9-10-18-44(39)50(46)33-12-4-2-5-13-33)30-43(47)41-29-28-40-38-16-8-11-19-45(38)51(48(40)49(41)52)34-14-6-3-7-15-34/h2-31H,1H3
InChIKeySAUJAIPQWJHTPZ-UHFFFAOYSA-N
MW695.89 g/mol
LogP13.44
Rot. Bonds5

About 15-[4-(4-methylphenyl)sulfanylphenyl]-11,18-diphenyl-11,15,18-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene

15-[4-(4-methylphenyl)sulfanylphenyl]-11,18-diphenyl-11,15,18-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene (PubChem CID 171844861) has the molecular formula C49H33N3S and a molecular weight of 695.89 g/mol. Its IUPAC name is 15-[4-(4-methylphenyl)sulfanylphenyl]-11,18-diphenyl-11,15,18-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene.

Molecular Properties

Compound Name15-[4-(4-methylphenyl)sulfanylphenyl]-11,18-diphenyl-11,15,18-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
PubChem CID171844861
Molecular FormulaC49H33N3S
Molecular Weight695.89 g/mol
Exact Mass695.24
IUPAC Name15-[4-(4-methylphenyl)sulfanylphenyl]-11,18-diphenyl-11,15,18-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
SMILESCc1ccc(Sc2ccc(-n3c4cc5c(cc4c4ccc6c7ccccc7n(-c7ccccc7)c6c43)c3ccccc3n5-c3ccccc3)cc2)cc1
InChIInChI=1S/C49H33N3S/c1-32-20-24-36(25-21-32)53-37-26-22-35(23-27-37)52-47-31-46-42(39-17-9-10-18-44(39)50(46)33-12-4-2-5-13-33)30-43(47)41-29-28-40-38-16-8-11-19-45(38)51(48(40)49(41)52)34-14-6-3-7-15-34/h2-31H,1H3
InChIKeySAUJAIPQWJHTPZ-UHFFFAOYSA-N
XLogP13.44
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.89
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 15-[4-(4-methylphenyl)sulfanylphenyl]-11,18-diphenyl-11,15,18-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene with MolForge

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Related Compounds

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2-methyl-9-phenylcarbazole
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2-[9-(4-methylphenyl)carbazol-3-yl]-9-phenylcarbazole
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7-phenyl-5-[4-(9-phenylcarbazol-1-yl)phenyl]indolo[2,3-b]carbazole
CID 134252986
11,12-bis(4-carbazol-9-ylphenyl)indolo[2,3-a]carbazole
CID 70938031
2-methyl-9-phenylcarbazole;3-methyl-9-phenylcarbazole
CID 159508303
12-(4-carbazol-9-ylphenyl)-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 134252991
2-carbazol-9-yl-5,7-diphenylindolo[2,3-b]carbazole
CID 118504684
11-phenyl-12-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 118501913
3-carbazol-9-yl-6-methyl-9-phenylcarbazole;2-(3-methylcarbazol-9-yl)-9-phenylcarbazole
CID 158584509
9-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 118361345

Frequently Asked Questions

What is the IUPAC name of 15-[4-(4-methylphenyl)sulfanylphenyl]-11,18-diphenyl-11,15,18-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene?
The IUPAC name of 15-[4-(4-methylphenyl)sulfanylphenyl]-11,18-diphenyl-11,15,18-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene (CID 171844861) is 15-[4-(4-methylphenyl)sulfanylphenyl]-11,18-diphenyl-11,15,18-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene.
What is the SMILES notation for 15-[4-(4-methylphenyl)sulfanylphenyl]-11,18-diphenyl-11,15,18-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene?
The canonical SMILES for 15-[4-(4-methylphenyl)sulfanylphenyl]-11,18-diphenyl-11,15,18-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene is Cc1ccc(Sc2ccc(-n3c4cc5c(cc4c4ccc6c7ccccc7n(-c7ccccc7)c6c43)c3ccccc3n5-c3ccccc3)cc2)cc1.
What is the InChIKey of 15-[4-(4-methylphenyl)sulfanylphenyl]-11,18-diphenyl-11,15,18-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene?
The InChIKey is SAUJAIPQWJHTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N3S/c1-32-20-24-36(25-21-32)53-37-26-22-35(23-27-37)52-47-31-46-42(39-17-9-10-18-44(39)50(46)33-12-4-2-5-13-33)30-43(47)41-29-28-40-38-16-8-11-19-45(38)51(48(40)49(41)52)34-14-6-3-7-15-34/h2-31H,1H3.
What are the key properties of 15-[4-(4-methylphenyl)sulfanylphenyl]-11,18-diphenyl-11,15,18-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene?
15-[4-(4-methylphenyl)sulfanylphenyl]-11,18-diphenyl-11,15,18-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene has a molecular weight of 695.89 g/mol, XLogP of 13.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[4-(4-methylphenyl)sulfanylphenyl]-11,18-diphenyl-11,15,18-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene is sourced from PubChem (CID 171844861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).