11-(3,5-diphenylphenyl)-19-(2,3,4,5,6-pentadeuteriophenyl)-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene

C48H30N2S — CID 130398021

IUPAC11-(3,5-diphenylphenyl)-19-(2,3,4,5,6-pentadeuteriophenyl)-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene
SMILES[2H]c1c([2H])c([2H])c(-n2c3ccccc3c3cc4c(cc32)sc2cc3c(cc24)c2ccccc2n3-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c([2H])c1[2H]
InChIInChI=1S/C48H30N2S/c1-4-14-31(15-5-1)33-24-34(32-16-6-2-7-17-32)26-36(25-33)50-44-23-13-11-21-38(44)40-28-42-41-27-39-37-20-10-12-22-43(37)49(35-18-8-3-9-19-35)45(39)29-47(41)51-48(42)30-46(40)50/h1-30H/i3D,8D,9D,18D,19D
InChIKeyBNCHWTITVKNUPG-IAJSEMNZSA-N
MW671.88 g/mol
LogP13.58
Rot. Bonds4

About 11-(3,5-diphenylphenyl)-19-(2,3,4,5,6-pentadeuteriophenyl)-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene

11-(3,5-diphenylphenyl)-19-(2,3,4,5,6-pentadeuteriophenyl)-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene (PubChem CID 130398021) has the molecular formula C48H30N2S and a molecular weight of 671.88 g/mol. Its IUPAC name is 11-(3,5-diphenylphenyl)-19-(2,3,4,5,6-pentadeuteriophenyl)-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene.

Molecular Properties

Compound Name11-(3,5-diphenylphenyl)-19-(2,3,4,5,6-pentadeuteriophenyl)-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene
PubChem CID130398021
Molecular FormulaC48H30N2S
Molecular Weight671.88 g/mol
Exact Mass671.24
IUPAC Name11-(3,5-diphenylphenyl)-19-(2,3,4,5,6-pentadeuteriophenyl)-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene
SMILES[2H]c1c([2H])c([2H])c(-n2c3ccccc3c3cc4c(cc32)sc2cc3c(cc24)c2ccccc2n3-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c([2H])c1[2H]
InChIInChI=1S/C48H30N2S/c1-4-14-31(15-5-1)33-24-34(32-16-6-2-7-17-32)26-36(25-33)50-44-23-13-11-21-38(44)40-28-42-41-27-39-37-20-10-12-22-43(37)49(35-18-8-3-9-19-35)45(39)29-47(41)51-48(42)30-46(40)50/h1-30H/i3D,8D,9D,18D,19D
InChIKeyBNCHWTITVKNUPG-IAJSEMNZSA-N
XLogP13.58
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.88
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 11-(3,5-diphenylphenyl)-19-(2,3,4,5,6-pentadeuteriophenyl)-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene with MolForge

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Related Compounds

7-[3,5-bis(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 142356250
7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-b]carbazole;7-[2,3,5,6-tetradeuterio-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 157289535
7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-[1]benzothiolo[2,3-b]carbazole
CID 154946577
11-[4-(3-carbazol-9-yl-5-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 167193260
7-dibenzothiophen-2-yl-5-(3,5-diphenylphenyl)indolo[2,3-b]carbazole
CID 170111743
7-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193195
9-(3,5-diphenylphenyl)carbazole
CID 86068368
10-dibenzothiophen-3-yl-23-(3,5-diphenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene
CID 121324813
7-[3-[3-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193311
7-(2,3,4,5,6-pentadeuteriophenyl)-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-b]carbazole
CID 162424953
7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 157289534
7-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193393

Frequently Asked Questions

What is the IUPAC name of 11-(3,5-diphenylphenyl)-19-(2,3,4,5,6-pentadeuteriophenyl)-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene?
The IUPAC name of 11-(3,5-diphenylphenyl)-19-(2,3,4,5,6-pentadeuteriophenyl)-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene (CID 130398021) is 11-(3,5-diphenylphenyl)-19-(2,3,4,5,6-pentadeuteriophenyl)-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene.
What is the SMILES notation for 11-(3,5-diphenylphenyl)-19-(2,3,4,5,6-pentadeuteriophenyl)-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene?
The canonical SMILES for 11-(3,5-diphenylphenyl)-19-(2,3,4,5,6-pentadeuteriophenyl)-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene is [2H]c1c([2H])c([2H])c(-n2c3ccccc3c3cc4c(cc32)sc2cc3c(cc24)c2ccccc2n3-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c([2H])c1[2H].
What is the InChIKey of 11-(3,5-diphenylphenyl)-19-(2,3,4,5,6-pentadeuteriophenyl)-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene?
The InChIKey is BNCHWTITVKNUPG-IAJSEMNZSA-N. The full InChI is InChI=1S/C48H30N2S/c1-4-14-31(15-5-1)33-24-34(32-16-6-2-7-17-32)26-36(25-33)50-44-23-13-11-21-38(44)40-28-42-41-27-39-37-20-10-12-22-43(37)49(35-18-8-3-9-19-35)45(39)29-47(41)51-48(42)30-46(40)50/h1-30H/i3D,8D,9D,18D,19D.
What are the key properties of 11-(3,5-diphenylphenyl)-19-(2,3,4,5,6-pentadeuteriophenyl)-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene?
11-(3,5-diphenylphenyl)-19-(2,3,4,5,6-pentadeuteriophenyl)-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene has a molecular weight of 671.88 g/mol, XLogP of 13.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,5-diphenylphenyl)-19-(2,3,4,5,6-pentadeuteriophenyl)-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene is sourced from PubChem (CID 130398021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).