N-[3-(3,5-dichlorophenyl)phenyl]-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-amine

C38H23Cl2NS — CID 146588857

IUPACN-[3-(3,5-dichlorophenyl)phenyl]-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-amine
SMILESClc1cc(Cl)cc(-c2cccc(N(c3ccccc3)c3cc4ccccc4c4c3sc3ccc5ccccc5c34)c2)c1
InChIInChI=1S/C38H23Cl2NS/c39-28-19-27(20-29(40)23-28)25-11-8-14-31(21-25)41(30-12-2-1-3-13-30)34-22-26-10-5-7-16-33(26)37-36-32-15-6-4-9-24(32)17-18-35(36)42-38(34)37/h1-23H
InChIKeyGXBYJEKKIGDPTG-UHFFFAOYSA-N
MW596.58 g/mol
LogP12.80
Rot. Bonds4

About N-[3-(3,5-dichlorophenyl)phenyl]-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-amine

N-[3-(3,5-dichlorophenyl)phenyl]-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-amine (PubChem CID 146588857) has the molecular formula C38H23Cl2NS and a molecular weight of 596.58 g/mol. Its IUPAC name is N-[3-(3,5-dichlorophenyl)phenyl]-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-amine.

Molecular Properties

Compound NameN-[3-(3,5-dichlorophenyl)phenyl]-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-amine
PubChem CID146588857
Molecular FormulaC38H23Cl2NS
Molecular Weight596.58 g/mol
Exact Mass595.09
IUPAC NameN-[3-(3,5-dichlorophenyl)phenyl]-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-amine
SMILESClc1cc(Cl)cc(-c2cccc(N(c3ccccc3)c3cc4ccccc4c4c3sc3ccc5ccccc5c34)c2)c1
InChIInChI=1S/C38H23Cl2NS/c39-28-19-27(20-29(40)23-28)25-11-8-14-31(21-25)41(30-12-2-1-3-13-30)34-22-26-10-5-7-16-33(26)37-36-32-15-6-4-9-24(32)17-18-35(36)42-38(34)37/h1-23H
InChIKeyGXBYJEKKIGDPTG-UHFFFAOYSA-N
XLogP12.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.58
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-[3-(3,5-dichlorophenyl)phenyl]-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-amine with MolForge

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Related Compounds

10-N,14-N-dinaphthalen-2-yl-10-N,14-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-10,14-diamine
CID 90263885
N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine
CID 167184560
N,N-bis(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
CID 170050252
N-phenanthren-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
CID 170038880
3-naphtho[2,1-b][1]benzothiol-8-yl-N,N-bis(4-phenylphenyl)aniline
CID 121323447
N-(4-naphthalen-1-ylphenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine
CID 170037916
9-N,10-N-dinaphthalen-2-yl-9-N-phenyl-10-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiole-9,10-diamine
CID 166856065
N-dibenzothiophen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine
CID 170040717
N-(4-benzo[c]phenanthren-1-ylphenyl)-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
CID 167184559
N-(4-naphthalen-2-ylphenyl)-1-phenyl-N-[3-(3-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 175615775
N-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-N-(3-phenylphenyl)phenanthren-9-amine
CID 170038407
N-[3-[3-(4-naphtho[1,2-b][1]benzothiol-6-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine
CID 167086766

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dichlorophenyl)phenyl]-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-amine?
The IUPAC name of N-[3-(3,5-dichlorophenyl)phenyl]-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-amine (CID 146588857) is N-[3-(3,5-dichlorophenyl)phenyl]-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-amine.
What is the SMILES notation for N-[3-(3,5-dichlorophenyl)phenyl]-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-amine?
The canonical SMILES for N-[3-(3,5-dichlorophenyl)phenyl]-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-amine is Clc1cc(Cl)cc(-c2cccc(N(c3ccccc3)c3cc4ccccc4c4c3sc3ccc5ccccc5c34)c2)c1.
What is the InChIKey of N-[3-(3,5-dichlorophenyl)phenyl]-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-amine?
The InChIKey is GXBYJEKKIGDPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23Cl2NS/c39-28-19-27(20-29(40)23-28)25-11-8-14-31(21-25)41(30-12-2-1-3-13-30)34-22-26-10-5-7-16-33(26)37-36-32-15-6-4-9-24(32)17-18-35(36)42-38(34)37/h1-23H.
What are the key properties of N-[3-(3,5-dichlorophenyl)phenyl]-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-amine?
N-[3-(3,5-dichlorophenyl)phenyl]-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-amine has a molecular weight of 596.58 g/mol, XLogP of 12.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dichlorophenyl)phenyl]-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-amine is sourced from PubChem (CID 146588857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).