N-[4-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)phenyl]-N-phenyl-4-(4-phenylphenyl)aniline

C48H31NS2 — CID 153300486

IUPACN-[4-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)phenyl]-N-phenyl-4-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5cccc6c5sc5ccc7sc8ccccc8c7c56)cc4)cc3)cc2)cc1
InChIInChI=1S/C48H31NS2/c1-3-10-32(11-4-1)33-18-20-34(21-19-33)35-22-26-38(27-23-35)49(37-12-5-2-6-13-37)39-28-24-36(25-29-39)40-15-9-16-42-47-45(51-48(40)42)31-30-44-46(47)41-14-7-8-17-43(41)50-44/h1-31H
InChIKeyOBQMYFFVQCCKOV-UHFFFAOYSA-N
MW685.92 g/mol
LogP14.89
Rot. Bonds6

About N-[4-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)phenyl]-N-phenyl-4-(4-phenylphenyl)aniline

N-[4-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)phenyl]-N-phenyl-4-(4-phenylphenyl)aniline (PubChem CID 153300486) has the molecular formula C48H31NS2 and a molecular weight of 685.92 g/mol. Its IUPAC name is N-[4-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)phenyl]-N-phenyl-4-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-[4-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)phenyl]-N-phenyl-4-(4-phenylphenyl)aniline
PubChem CID153300486
Molecular FormulaC48H31NS2
Molecular Weight685.92 g/mol
Exact Mass685.19
IUPAC NameN-[4-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)phenyl]-N-phenyl-4-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5cccc6c5sc5ccc7sc8ccccc8c7c56)cc4)cc3)cc2)cc1
InChIInChI=1S/C48H31NS2/c1-3-10-32(11-4-1)33-18-20-34(21-19-33)35-22-26-38(27-23-35)49(37-12-5-2-6-13-37)39-28-24-36(25-29-39)40-15-9-16-42-47-45(51-48(40)42)31-30-44-46(47)41-14-7-8-17-43(41)50-44/h1-31H
InChIKeyOBQMYFFVQCCKOV-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 N-[4-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)phenyl]-N-phenyl-4-(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

4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline;4-[4-[N-(4-dibenzothiophen-4-ylphenyl)-4-[4-[N-(4-dibenzothiophen-4-ylphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]anilino]phenyl]-N,N-diphenylaniline
CID 158485457
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90263900
4-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-(N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 59022057
4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 59022081
4-dibenzothiophen-2-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 90351007
3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine
CID 146579378
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)aniline
CID 147438936
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 118405906
4-[4-[8-(3-dibenzothiophen-4-ylphenyl)dibenzothiophen-2-yl]phenyl]-N,N-diphenylaniline
CID 90076337
5-N-(4-dibenzothiophen-2-ylphenyl)-1-N,3-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 118605064
4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline
CID 59022060
N-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 121383274

Frequently Asked Questions

What is the IUPAC name of N-[4-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)phenyl]-N-phenyl-4-(4-phenylphenyl)aniline?
The IUPAC name of N-[4-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)phenyl]-N-phenyl-4-(4-phenylphenyl)aniline (CID 153300486) is N-[4-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)phenyl]-N-phenyl-4-(4-phenylphenyl)aniline.
What is the SMILES notation for N-[4-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)phenyl]-N-phenyl-4-(4-phenylphenyl)aniline?
The canonical SMILES for N-[4-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)phenyl]-N-phenyl-4-(4-phenylphenyl)aniline is c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5cccc6c5sc5ccc7sc8ccccc8c7c56)cc4)cc3)cc2)cc1.
What is the InChIKey of N-[4-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)phenyl]-N-phenyl-4-(4-phenylphenyl)aniline?
The InChIKey is OBQMYFFVQCCKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NS2/c1-3-10-32(11-4-1)33-18-20-34(21-19-33)35-22-26-38(27-23-35)49(37-12-5-2-6-13-37)39-28-24-36(25-29-39)40-15-9-16-42-47-45(51-48(40)42)31-30-44-46(47)41-14-7-8-17-43(41)50-44/h1-31H.
What are the key properties of N-[4-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)phenyl]-N-phenyl-4-(4-phenylphenyl)aniline?
N-[4-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)phenyl]-N-phenyl-4-(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 N-[4-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)phenyl]-N-phenyl-4-(4-phenylphenyl)aniline is sourced from PubChem (CID 153300486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).