N,2-diphenyl-N-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]aniline

C48H31NS — CID 164721803

IUPACN,2-diphenyl-N-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]aniline
SMILESc1ccc(-c2ccccc2N(c2ccccc2)c2cccc(-c3ccc4c(ccc5ccc6cc7c(cc6c54)sc4ccccc47)c3)c2)cc1
InChIInChI=1S/C48H31NS/c1-3-12-32(13-4-1)40-18-7-9-20-45(40)49(38-15-5-2-6-16-38)39-17-11-14-34(29-39)35-26-27-41-36(28-35)24-22-33-23-25-37-30-44-42-19-8-10-21-46(42)50-47(44)31-43(37)48(33)41/h1-31H
InChIKeyUNXHNSMTHOIZLC-UHFFFAOYSA-N
MW653.85 g/mol
LogP14.32
Rot. Bonds5

About N,2-diphenyl-N-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]aniline

N,2-diphenyl-N-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]aniline (PubChem CID 164721803) has the molecular formula C48H31NS and a molecular weight of 653.85 g/mol. Its IUPAC name is N,2-diphenyl-N-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]aniline.

Molecular Properties

Compound NameN,2-diphenyl-N-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]aniline
PubChem CID164721803
Molecular FormulaC48H31NS
Molecular Weight653.85 g/mol
Exact Mass653.22
IUPAC NameN,2-diphenyl-N-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]aniline
SMILESc1ccc(-c2ccccc2N(c2ccccc2)c2cccc(-c3ccc4c(ccc5ccc6cc7c(cc6c54)sc4ccccc47)c3)c2)cc1
InChIInChI=1S/C48H31NS/c1-3-12-32(13-4-1)40-18-7-9-20-45(40)49(38-15-5-2-6-16-38)39-17-11-14-34(29-39)35-26-27-41-36(28-35)24-22-33-23-25-37-30-44-42-19-8-10-21-46(42)50-47(44)31-43(37)48(33)41/h1-31H
InChIKeyUNXHNSMTHOIZLC-UHFFFAOYSA-N
XLogP14.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.85
LogP ≤ 514.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N,2-diphenyl-N-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]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

N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(2-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine
CID 167183913
N-(4-dibenzothiophen-2-ylphenyl)-N-(3-naphthalen-2-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172501643
2-dibenzothiophen-2-yl-N-(4-dibenzothiophen-3-ylphenyl)-N-[3-(4-naphthalen-2-ylphenyl)phenyl]aniline
CID 167325263
2-dibenzothiophen-3-yl-N-(4-dibenzothiophen-3-ylphenyl)-N-[3-(2-naphthalen-2-ylphenyl)phenyl]aniline
CID 167326431
2-dibenzothiophen-3-yl-N-[3-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenylphenyl)aniline
CID 167325670
N-(3-dibenzothiophen-2-ylphenyl)-N-(2-naphthalen-2-ylphenyl)dibenzothiophen-3-amine
CID 168766924
N-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-N,2-bis(4-phenylphenyl)aniline
CID 170037663
N-[3-(3-benzo[g]phenanthren-3-ylphenyl)phenyl]-N-(4-naphthalen-1-ylphenyl)-2-phenylaniline
CID 167183896
2-dibenzothiophen-3-yl-N-(4-dibenzothiophen-3-ylphenyl)-N-[3-(4-naphthalen-1-ylphenyl)phenyl]aniline
CID 167326325
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-2-phenylaniline
CID 167182916
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-phenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-2-(4-phenylphenyl)aniline
CID 158744842
N-(3-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine
CID 167184438

Frequently Asked Questions

What is the IUPAC name of N,2-diphenyl-N-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]aniline?
The IUPAC name of N,2-diphenyl-N-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]aniline (CID 164721803) is N,2-diphenyl-N-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]aniline.
What is the SMILES notation for N,2-diphenyl-N-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]aniline?
The canonical SMILES for N,2-diphenyl-N-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]aniline is c1ccc(-c2ccccc2N(c2ccccc2)c2cccc(-c3ccc4c(ccc5ccc6cc7c(cc6c54)sc4ccccc47)c3)c2)cc1.
What is the InChIKey of N,2-diphenyl-N-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]aniline?
The InChIKey is UNXHNSMTHOIZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NS/c1-3-12-32(13-4-1)40-18-7-9-20-45(40)49(38-15-5-2-6-16-38)39-17-11-14-34(29-39)35-26-27-41-36(28-35)24-22-33-23-25-37-30-44-42-19-8-10-21-46(42)50-47(44)31-43(37)48(33)41/h1-31H.
What are the key properties of N,2-diphenyl-N-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]aniline?
N,2-diphenyl-N-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]aniline has a molecular weight of 653.85 g/mol, XLogP of 14.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-diphenyl-N-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]aniline is sourced from PubChem (CID 164721803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).