5-(3-phenylphenyl)-24-(4-phenylphenyl)-15-thia-5,24-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene

C48H30N2S — CID 171588281

IUPAC5-(3-phenylphenyl)-24-(4-phenylphenyl)-15-thia-5,24-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4c5sc6cc7c8ccccc8n(-c8cccc(-c9ccccc9)c8)c7cc6c5ccc43)cc2)cc1
InChIInChI=1S/C48H30N2S/c1-3-12-31(13-4-1)33-22-24-35(25-23-33)49-43-21-10-8-19-39(43)47-44(49)27-26-38-41-29-45-40(30-46(41)51-48(38)47)37-18-7-9-20-42(37)50(45)36-17-11-16-34(28-36)32-14-5-2-6-15-32/h1-30H
InChIKeyVWGDJPIKHFPGNP-UHFFFAOYSA-N
MW666.85 g/mol
LogP13.58
Rot. Bonds4

About 5-(3-phenylphenyl)-24-(4-phenylphenyl)-15-thia-5,24-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene

5-(3-phenylphenyl)-24-(4-phenylphenyl)-15-thia-5,24-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene (PubChem CID 171588281) has the molecular formula C48H30N2S and a molecular weight of 666.85 g/mol. Its IUPAC name is 5-(3-phenylphenyl)-24-(4-phenylphenyl)-15-thia-5,24-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene.

Molecular Properties

Compound Name5-(3-phenylphenyl)-24-(4-phenylphenyl)-15-thia-5,24-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene
PubChem CID171588281
Molecular FormulaC48H30N2S
Molecular Weight666.85 g/mol
Exact Mass666.21
IUPAC Name5-(3-phenylphenyl)-24-(4-phenylphenyl)-15-thia-5,24-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4c5sc6cc7c8ccccc8n(-c8cccc(-c9ccccc9)c8)c7cc6c5ccc43)cc2)cc1
InChIInChI=1S/C48H30N2S/c1-3-12-31(13-4-1)33-22-24-35(25-23-33)49-43-21-10-8-19-39(43)47-44(49)27-26-38-41-29-45-40(30-46(41)51-48(38)47)37-18-7-9-20-42(37)50(45)36-17-11-16-34(28-36)32-14-5-2-6-15-32/h1-30H
InChIKeyVWGDJPIKHFPGNP-UHFFFAOYSA-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 ≤ 500666.85
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-(3-phenylphenyl)-24-(4-phenylphenyl)-15-thia-5,24-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene with MolForge

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Related Compounds

7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-b]carbazole;5-phenyl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-c]carbazole;7-phenyl-5-(4-phenylphenyl)indolo[2,3-b]carbazole
CID 162164972
5-(4-dibenzothiophen-3-ylphenyl)-11-(3-phenylphenyl)indolo[3,2-b]carbazole
CID 171414679
5-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 170393989
5-(4-dibenzothiophen-4-ylphenyl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;2-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 158127290
6-carbazol-9-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;6-phenyl-9,14-bis(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;6-phenyl-9,14-bis(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;6,9,14-triphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 157256630
6,24-bis(9-phenylcarbazol-2-yl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 138736429
6-phenyl-24-(9-phenylcarbazol-3-yl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 118391181
5-[4-(9-phenylcarbazol-2-yl)phenyl]-11-(3-phenylphenyl)indolo[3,2-b]carbazole
CID 134168715
9-[3-(3-carbazol-9-ylphenyl)phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[3-(4-carbazol-9-ylphenyl)phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[4-(3-carbazol-9-ylphenyl)phenyl]-14-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 158065664
9-(4-phenylphenyl)-14-[3-[4-[3-[4-[3-[14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 139480563
5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 171402662
20-(3-phenanthren-9-ylphenyl)-11,24-diphenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene
CID 130398241

Frequently Asked Questions

What is the IUPAC name of 5-(3-phenylphenyl)-24-(4-phenylphenyl)-15-thia-5,24-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene?
The IUPAC name of 5-(3-phenylphenyl)-24-(4-phenylphenyl)-15-thia-5,24-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene (CID 171588281) is 5-(3-phenylphenyl)-24-(4-phenylphenyl)-15-thia-5,24-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene.
What is the SMILES notation for 5-(3-phenylphenyl)-24-(4-phenylphenyl)-15-thia-5,24-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene?
The canonical SMILES for 5-(3-phenylphenyl)-24-(4-phenylphenyl)-15-thia-5,24-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene is c1ccc(-c2ccc(-n3c4ccccc4c4c5sc6cc7c8ccccc8n(-c8cccc(-c9ccccc9)c8)c7cc6c5ccc43)cc2)cc1.
What is the InChIKey of 5-(3-phenylphenyl)-24-(4-phenylphenyl)-15-thia-5,24-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene?
The InChIKey is VWGDJPIKHFPGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2S/c1-3-12-31(13-4-1)33-22-24-35(25-23-33)49-43-21-10-8-19-39(43)47-44(49)27-26-38-41-29-45-40(30-46(41)51-48(38)47)37-18-7-9-20-42(37)50(45)36-17-11-16-34(28-36)32-14-5-2-6-15-32/h1-30H.
What are the key properties of 5-(3-phenylphenyl)-24-(4-phenylphenyl)-15-thia-5,24-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene?
5-(3-phenylphenyl)-24-(4-phenylphenyl)-15-thia-5,24-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene has a molecular weight of 666.85 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 5-(3-phenylphenyl)-24-(4-phenylphenyl)-15-thia-5,24-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene is sourced from PubChem (CID 171588281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).