3-[4-(3,5-diphenylphenyl)phenyl]-14-thia-3-azahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene

C46H29NS — CID 122466084

IUPAC3-[4-(3,5-diphenylphenyl)phenyl]-14-thia-3-azahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(-n4c5ccccc5c5ccc6sc7cc8ccccc8cc7c6c54)cc3)c2)cc1
InChIInChI=1S/C46H29NS/c1-3-11-30(12-4-1)35-25-36(31-13-5-2-6-14-31)27-37(26-35)32-19-21-38(22-20-32)47-42-18-10-9-17-39(42)40-23-24-43-45(46(40)47)41-28-33-15-7-8-16-34(33)29-44(41)48-43/h1-29H
InChIKeyFBSPJFLNTIOXKC-UHFFFAOYSA-N
MW627.81 g/mol
LogP13.31
Rot. Bonds4

About 3-[4-(3,5-diphenylphenyl)phenyl]-14-thia-3-azahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene

3-[4-(3,5-diphenylphenyl)phenyl]-14-thia-3-azahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene (PubChem CID 122466084) has the molecular formula C46H29NS and a molecular weight of 627.81 g/mol. Its IUPAC name is 3-[4-(3,5-diphenylphenyl)phenyl]-14-thia-3-azahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene.

Molecular Properties

Compound Name3-[4-(3,5-diphenylphenyl)phenyl]-14-thia-3-azahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene
PubChem CID122466084
Molecular FormulaC46H29NS
Molecular Weight627.81 g/mol
Exact Mass627.20
IUPAC Name3-[4-(3,5-diphenylphenyl)phenyl]-14-thia-3-azahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(-n4c5ccccc5c5ccc6sc7cc8ccccc8cc7c6c54)cc3)c2)cc1
InChIInChI=1S/C46H29NS/c1-3-11-30(12-4-1)35-25-36(31-13-5-2-6-14-31)27-37(26-35)32-19-21-38(22-20-32)47-42-18-10-9-17-39(42)40-23-24-43-45(46(40)47)41-28-33-15-7-8-16-34(33)29-44(41)48-43/h1-29H
InChIKeyFBSPJFLNTIOXKC-UHFFFAOYSA-N
XLogP13.31
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.81
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[4-(3,5-diphenylphenyl)phenyl]-14-thia-3-azahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12-[4-(3,5-diphenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 118503100
15-[4-(3,5-diphenylphenyl)phenyl]-12-thia-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 122466080
12-phenyl-15-(4-phenylphenyl)-24-thia-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene
CID 144705068
4-phenyl-18-(4-phenylphenyl)-15-thia-4,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene
CID 163823936
12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193191
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 147976679
12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192765
3,14-bis(4-phenylphenyl)-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene
CID 146253456
12-[3-phenyl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 154946600
1-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylphenyl)phenyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole;2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylphenyl)phenyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole;3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylphenyl)phenyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 158564025
2-[5-(3,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 153460402
12-dibenzothiophen-2-yl-5-[4-(4-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 122598840

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-diphenylphenyl)phenyl]-14-thia-3-azahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene?
The IUPAC name of 3-[4-(3,5-diphenylphenyl)phenyl]-14-thia-3-azahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene (CID 122466084) is 3-[4-(3,5-diphenylphenyl)phenyl]-14-thia-3-azahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene.
What is the SMILES notation for 3-[4-(3,5-diphenylphenyl)phenyl]-14-thia-3-azahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene?
The canonical SMILES for 3-[4-(3,5-diphenylphenyl)phenyl]-14-thia-3-azahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene is c1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(-n4c5ccccc5c5ccc6sc7cc8ccccc8cc7c6c54)cc3)c2)cc1.
What is the InChIKey of 3-[4-(3,5-diphenylphenyl)phenyl]-14-thia-3-azahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene?
The InChIKey is FBSPJFLNTIOXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NS/c1-3-11-30(12-4-1)35-25-36(31-13-5-2-6-14-31)27-37(26-35)32-19-21-38(22-20-32)47-42-18-10-9-17-39(42)40-23-24-43-45(46(40)47)41-28-33-15-7-8-16-34(33)29-44(41)48-43/h1-29H.
What are the key properties of 3-[4-(3,5-diphenylphenyl)phenyl]-14-thia-3-azahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene?
3-[4-(3,5-diphenylphenyl)phenyl]-14-thia-3-azahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene has a molecular weight of 627.81 g/mol, XLogP of 13.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-diphenylphenyl)phenyl]-14-thia-3-azahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene is sourced from PubChem (CID 122466084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).