2-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline

C48H31NS2 — CID 165023015

IUPAC2-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccccc3-c3cccc4sc5ccc6c7ccccc7sc6c5c34)cc2)cc1
InChIInChI=1S/C48H31NS2/c1-3-12-32(13-4-1)34-22-26-36(27-23-34)49(37-28-24-35(25-29-37)33-14-5-2-6-15-33)42-19-9-7-16-38(42)40-18-11-21-44-46(40)47-45(50-44)31-30-41-39-17-8-10-20-43(39)51-48(41)47/h1-31H
InChIKeyXISOADGIOSWNTI-UHFFFAOYSA-N
MW685.92 g/mol
LogP14.89
Rot. Bonds6

About 2-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline

2-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline (PubChem CID 165023015) has the molecular formula C48H31NS2 and a molecular weight of 685.92 g/mol. Its IUPAC name is 2-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline.

Molecular Properties

Compound Name2-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline
PubChem CID165023015
Molecular FormulaC48H31NS2
Molecular Weight685.92 g/mol
Exact Mass685.19
IUPAC Name2-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccccc3-c3cccc4sc5ccc6c7ccccc7sc6c5c34)cc2)cc1
InChIInChI=1S/C48H31NS2/c1-3-12-32(13-4-1)34-22-26-36(27-23-34)49(37-28-24-35(25-29-37)33-14-5-2-6-15-33)42-19-9-7-16-38(42)40-18-11-21-44-46(40)47-45(50-44)31-30-41-39-17-8-10-20-43(39)51-48(41)47/h1-31H
InChIKeyXISOADGIOSWNTI-UHFFFAOYSA-N
XLogP14.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.92
LogP ≤ 514.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)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

2-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-naphthalen-2-ylphenyl)aniline;2-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline;N-[4-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 165045059
2-dibenzothiophen-4-yl-N-phenyl-N-(4-phenylphenyl)aniline
CID 129274012
N-[2-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 139322283
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172500791
N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
CID 164994948
3-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N,N-bis(4-phenylphenyl)aniline
CID 165085961
N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)-N,2-bis(4-phenylphenyl)aniline
CID 170038276
N,N-bis[4-(4-phenylphenyl)phenyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine;N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine;N-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]-9,24-dithiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-4-amine
CID 165013831
N-(2-naphtho[2,1-b][1]benzothiol-1-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 168807435
N-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 167396867
N,N-bis[4-(4-tert-butylphenyl)phenyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine;N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine;N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
CID 165067244
N-dibenzothiophen-4-yl-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]dibenzothiophen-4-amine
CID 165092142

Frequently Asked Questions

What is the IUPAC name of 2-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline?
The IUPAC name of 2-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline (CID 165023015) is 2-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline.
What is the SMILES notation for 2-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline?
The canonical SMILES for 2-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccccc3-c3cccc4sc5ccc6c7ccccc7sc6c5c34)cc2)cc1.
What is the InChIKey of 2-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline?
The InChIKey is XISOADGIOSWNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NS2/c1-3-12-32(13-4-1)34-22-26-36(27-23-34)49(37-28-24-35(25-29-37)33-14-5-2-6-15-33)42-19-9-7-16-38(42)40-18-11-21-44-46(40)47-45(50-44)31-30-41-39-17-8-10-20-43(39)51-48(41)47/h1-31H.
What are the key properties of 2-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline?
2-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline has a molecular weight of 685.92 g/mol, XLogP of 14.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline is sourced from PubChem (CID 165023015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).