4-[9-(4-aminophenyl)-14,19-diphenyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),8,12(16),14,18-octaen-4-yl]aniline

C40H26N2S4 — CID 140932080

IUPAC4-[9-(4-aminophenyl)-14,19-diphenyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),8,12(16),14,18-octaen-4-yl]aniline
SMILESNc1ccc(-c2cc3c(s2)-c2sc(-c4ccccc4)cc2-c2cc(-c4ccccc4)sc2-c2sc(-c4ccc(N)cc4)cc2-3)cc1
InChIInChI=1S/C40H26N2S4/c41-27-15-11-25(12-16-27)35-21-31-32-22-36(26-13-17-28(42)18-14-26)46-40(32)38-30(20-34(44-38)24-9-5-2-6-10-24)29-19-33(23-7-3-1-4-8-23)43-37(29)39(31)45-35/h1-22H,41-42H2/b30-29-,32-31-,39-37-,40-38-
InChIKeyKWHZKMZNUQFEHO-IFHBKNKESA-N
MW662.93 g/mol
LogP12.75
Rot. Bonds4

About 4-[9-(4-aminophenyl)-14,19-diphenyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),8,12(16),14,18-octaen-4-yl]aniline

4-[9-(4-aminophenyl)-14,19-diphenyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),8,12(16),14,18-octaen-4-yl]aniline (PubChem CID 140932080) has the molecular formula C40H26N2S4 and a molecular weight of 662.93 g/mol. Its IUPAC name is 4-[9-(4-aminophenyl)-14,19-diphenyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),8,12(16),14,18-octaen-4-yl]aniline.

Molecular Properties

Compound Name4-[9-(4-aminophenyl)-14,19-diphenyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),8,12(16),14,18-octaen-4-yl]aniline
PubChem CID140932080
Molecular FormulaC40H26N2S4
Molecular Weight662.93 g/mol
Exact Mass662.10
IUPAC Name4-[9-(4-aminophenyl)-14,19-diphenyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),8,12(16),14,18-octaen-4-yl]aniline
SMILESNc1ccc(-c2cc3c(s2)-c2sc(-c4ccccc4)cc2-c2cc(-c4ccccc4)sc2-c2sc(-c4ccc(N)cc4)cc2-3)cc1
InChIInChI=1S/C40H26N2S4/c41-27-15-11-25(12-16-27)35-21-31-32-22-36(26-13-17-28(42)18-14-26)46-40(32)38-30(20-34(44-38)24-9-5-2-6-10-24)29-19-33(23-7-3-1-4-8-23)43-37(29)39(31)45-35/h1-22H,41-42H2/b30-29-,32-31-,39-37-,40-38-
InChIKeyKWHZKMZNUQFEHO-IFHBKNKESA-N
XLogP12.75
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.93
LogP ≤ 512.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[9-(4-aminophenyl)-14,19-diphenyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),8,12(16),14,18-octaen-4-yl]aniline 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

3-[14,19-diphenyl-9-(9-phenylcarbazol-3-yl)-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),8,12(16),14,18-octaen-4-yl]-9-phenylcarbazole
CID 140932049
4-[4-(2-phenylphenyl)phenyl]aniline
CID 167431375
3-(3-methoxyphenyl)-2,5-diphenylthiophene
CID 86108193
4-[4-(4-aminophenyl)phenyl]-3-(3-phenylphenyl)aniline
CID 150238905
2-methyl-3-[2-(2-methyl-5-phenylthiophen-3-yl)phenyl]-5-phenylthiophene
CID 90888254
3-phenyl-2,5-bis(3-phenylthiophen-2-yl)thiophene
CID 101018673
5-(4-bromophenyl)-2-methyl-3-phenylthiophene
CID 156768567
4-oxo-2,6-diphenylthiopyran-3-carbaldehyde
CID 12530022
3-(4-aminophenyl)-N,N-diphenylaniline
CID 155173574
3-[4,5-bis(3-hydroxyphenyl)thiophen-2-yl]phenol
CID 44542800
2,3,5-tris(3-fluorophenyl)thiophene
CID 46314133
2-phenylcyclopenta[b]thiophen-4-one
CID 175578441

Frequently Asked Questions

What is the IUPAC name of 4-[9-(4-aminophenyl)-14,19-diphenyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),8,12(16),14,18-octaen-4-yl]aniline?
The IUPAC name of 4-[9-(4-aminophenyl)-14,19-diphenyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),8,12(16),14,18-octaen-4-yl]aniline (CID 140932080) is 4-[9-(4-aminophenyl)-14,19-diphenyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),8,12(16),14,18-octaen-4-yl]aniline.
What is the SMILES notation for 4-[9-(4-aminophenyl)-14,19-diphenyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),8,12(16),14,18-octaen-4-yl]aniline?
The canonical SMILES for 4-[9-(4-aminophenyl)-14,19-diphenyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),8,12(16),14,18-octaen-4-yl]aniline is Nc1ccc(-c2cc3c(s2)-c2sc(-c4ccccc4)cc2-c2cc(-c4ccccc4)sc2-c2sc(-c4ccc(N)cc4)cc2-3)cc1.
What is the InChIKey of 4-[9-(4-aminophenyl)-14,19-diphenyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),8,12(16),14,18-octaen-4-yl]aniline?
The InChIKey is KWHZKMZNUQFEHO-IFHBKNKESA-N. The full InChI is InChI=1S/C40H26N2S4/c41-27-15-11-25(12-16-27)35-21-31-32-22-36(26-13-17-28(42)18-14-26)46-40(32)38-30(20-34(44-38)24-9-5-2-6-10-24)29-19-33(23-7-3-1-4-8-23)43-37(29)39(31)45-35/h1-22H,41-42H2/b30-29-,32-31-,39-37-,40-38-.
What are the key properties of 4-[9-(4-aminophenyl)-14,19-diphenyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),8,12(16),14,18-octaen-4-yl]aniline?
4-[9-(4-aminophenyl)-14,19-diphenyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),8,12(16),14,18-octaen-4-yl]aniline has a molecular weight of 662.93 g/mol, XLogP of 12.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(4-aminophenyl)-14,19-diphenyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),8,12(16),14,18-octaen-4-yl]aniline is sourced from PubChem (CID 140932080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).