N,N-di(dibenzothiophen-3-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine

C42H23NOS3 — CID 158563852

IUPACN,N-di(dibenzothiophen-3-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine
SMILESc1ccc2c(c1)oc1c2c(N(c2ccc3c(c2)sc2ccccc23)c2ccc3c(c2)sc2ccccc23)cc2sc3ccccc3c21
InChIInChI=1S/C42H23NOS3/c1-5-13-33-30(11-1)40-32(23-39-41(42(40)44-33)31-12-4-8-16-36(31)47-39)43(24-17-19-28-26-9-2-6-14-34(26)45-37(28)21-24)25-18-20-29-27-10-3-7-15-35(27)46-38(29)22-25/h1-23H
InChIKeyCHAQGIMKVXITQK-UHFFFAOYSA-N
MW653.85 g/mol
LogP14.16
Rot. Bonds3

About N,N-di(dibenzothiophen-3-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine

N,N-di(dibenzothiophen-3-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine (PubChem CID 158563852) has the molecular formula C42H23NOS3 and a molecular weight of 653.85 g/mol. Its IUPAC name is N,N-di(dibenzothiophen-3-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine.

Molecular Properties

Compound NameN,N-di(dibenzothiophen-3-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine
PubChem CID158563852
Molecular FormulaC42H23NOS3
Molecular Weight653.85 g/mol
Exact Mass653.09
IUPAC NameN,N-di(dibenzothiophen-3-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine
SMILESc1ccc2c(c1)oc1c2c(N(c2ccc3c(c2)sc2ccccc23)c2ccc3c(c2)sc2ccccc23)cc2sc3ccccc3c21
InChIInChI=1S/C42H23NOS3/c1-5-13-33-30(11-1)40-32(23-39-41(42(40)44-33)31-12-4-8-16-36(31)47-39)43(24-17-19-28-26-9-2-6-14-34(26)45-37(28)21-24)25-18-20-29-27-10-3-7-15-35(27)46-38(29)22-25/h1-23H
InChIKeyCHAQGIMKVXITQK-UHFFFAOYSA-N
XLogP14.16
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.85
LogP ≤ 514.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N,N-di(dibenzothiophen-3-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine 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,N-di(dibenzofuran-3-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine;N,N-di(dibenzothiophen-3-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine;N-(7-phenyldibenzofuran-3-yl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine
CID 158563850
N-(2,4-diphenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine
CID 160647753
8-N-naphtho[2,1-b][1]benzothiol-5-yl-6-N,6-N,8-N-triphenylnaphtho[1,2-b][1]benzofuran-6,8-diamine
CID 139525359
N-dibenzothiophen-3-yl-N-phenyl-[1]benzothiolo[3,2-b][1]benzofuran-2-amine
CID 155135327
N-dibenzothiophen-3-yl-N-[3-(4-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 163957586
N-dibenzothiophen-3-yl-4-phenanthren-9-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 177069315
1-N-dibenzothiophen-3-yl-1-N,8-N,8-N-triphenyldibenzofuran-1,8-diamine
CID 146573630
N,N-di(dibenzofuran-3-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine
CID 159799442
3-N-dibenzofuran-3-yl-1-N-dibenzothiophen-2-yl-1-N,3-N,8-N,8-N-tetraphenyldibenzothiophene-1,3,8-triamine;3-N-dibenzothiophen-2-yl-1-N-dibenzothiophen-3-yl-1-N,3-N,8-N,8-N-tetraphenyldibenzothiophene-1,3,8-triamine
CID 160969253
N-(4-dibenzofuran-4-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-3-amine
CID 172502531
3-N-dibenzothiophen-3-yl-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine
CID 146574170
3-N-dibenzothiophen-3-yl-1-N,1-N,3-N,8-N,8-N-pentakis-phenyldibenzofuran-1,3,8-triamine
CID 155173000

Frequently Asked Questions

What is the IUPAC name of N,N-di(dibenzothiophen-3-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine?
The IUPAC name of N,N-di(dibenzothiophen-3-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine (CID 158563852) is N,N-di(dibenzothiophen-3-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine.
What is the SMILES notation for N,N-di(dibenzothiophen-3-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine?
The canonical SMILES for N,N-di(dibenzothiophen-3-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine is c1ccc2c(c1)oc1c2c(N(c2ccc3c(c2)sc2ccccc23)c2ccc3c(c2)sc2ccccc23)cc2sc3ccccc3c21.
What is the InChIKey of N,N-di(dibenzothiophen-3-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine?
The InChIKey is CHAQGIMKVXITQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23NOS3/c1-5-13-33-30(11-1)40-32(23-39-41(42(40)44-33)31-12-4-8-16-36(31)47-39)43(24-17-19-28-26-9-2-6-14-34(26)45-37(28)21-24)25-18-20-29-27-10-3-7-15-35(27)46-38(29)22-25/h1-23H.
What are the key properties of N,N-di(dibenzothiophen-3-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine?
N,N-di(dibenzothiophen-3-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine has a molecular weight of 653.85 g/mol, XLogP of 14.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-di(dibenzothiophen-3-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine is sourced from PubChem (CID 158563852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).