2-N-(15-dibenzothiophen-3-yl-3-oxa-19-azahexacyclo[10.9.1.02,10.04,9.013,18.019,22]docosa-1,4,6,8,10,12(22),13(18),14,16,20-decaen-21-yl)cyclohexa-3,5-diene-1,2-diamine

C38H25N3OS — CID 118615313

IUPAC2-N-(15-dibenzothiophen-3-yl-3-oxa-19-azahexacyclo[10.9.1.02,10.04,9.013,18.019,22]docosa-1,4,6,8,10,12(22),13(18),14,16,20-decaen-21-yl)cyclohexa-3,5-diene-1,2-diamine
SMILESNC1C=CC=CC1Nc1cn2c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3c3cc4c5ccccc5oc4c1c32
InChIInChI=1S/C38H25N3OS/c39-29-9-3-4-10-30(29)40-31-20-41-32-16-14-21(22-13-15-25-24-8-2-6-12-34(24)43-35(25)18-22)17-26(32)27-19-28-23-7-1-5-11-33(23)42-38(28)36(31)37(27)41/h1-20,29-30,40H,39H2
InChIKeyFJSCUEAEVTZPNP-UHFFFAOYSA-N
MW571.71 g/mol
LogP9.85
Rot. Bonds3

About 2-N-(15-dibenzothiophen-3-yl-3-oxa-19-azahexacyclo[10.9.1.02,10.04,9.013,18.019,22]docosa-1,4,6,8,10,12(22),13(18),14,16,20-decaen-21-yl)cyclohexa-3,5-diene-1,2-diamine

2-N-(15-dibenzothiophen-3-yl-3-oxa-19-azahexacyclo[10.9.1.02,10.04,9.013,18.019,22]docosa-1,4,6,8,10,12(22),13(18),14,16,20-decaen-21-yl)cyclohexa-3,5-diene-1,2-diamine (PubChem CID 118615313) has the molecular formula C38H25N3OS and a molecular weight of 571.71 g/mol. Its IUPAC name is 2-N-(15-dibenzothiophen-3-yl-3-oxa-19-azahexacyclo[10.9.1.02,10.04,9.013,18.019,22]docosa-1,4,6,8,10,12(22),13(18),14,16,20-decaen-21-yl)cyclohexa-3,5-diene-1,2-diamine.

Molecular Properties

Compound Name2-N-(15-dibenzothiophen-3-yl-3-oxa-19-azahexacyclo[10.9.1.02,10.04,9.013,18.019,22]docosa-1,4,6,8,10,12(22),13(18),14,16,20-decaen-21-yl)cyclohexa-3,5-diene-1,2-diamine
PubChem CID118615313
Molecular FormulaC38H25N3OS
Molecular Weight571.71 g/mol
Exact Mass571.17
IUPAC Name2-N-(15-dibenzothiophen-3-yl-3-oxa-19-azahexacyclo[10.9.1.02,10.04,9.013,18.019,22]docosa-1,4,6,8,10,12(22),13(18),14,16,20-decaen-21-yl)cyclohexa-3,5-diene-1,2-diamine
SMILESNC1C=CC=CC1Nc1cn2c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3c3cc4c5ccccc5oc4c1c32
InChIInChI=1S/C38H25N3OS/c39-29-9-3-4-10-30(29)40-31-20-41-32-16-14-21(22-13-15-25-24-8-2-6-12-34(24)43-35(25)18-22)17-26(32)27-19-28-23-7-1-5-11-33(23)42-38(28)36(31)37(27)41/h1-20,29-30,40H,39H2
InChIKeyFJSCUEAEVTZPNP-UHFFFAOYSA-N
XLogP9.85
TPSA55.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.71
LogP ≤ 59.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-N-(15-dibenzothiophen-3-yl-3-oxa-19-azahexacyclo[10.9.1.02,10.04,9.013,18.019,22]docosa-1,4,6,8,10,12(22),13(18),14,16,20-decaen-21-yl)cyclohexa-3,5-diene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-(15-dibenzothiophen-3-yl-3-oxa-19-azahexacyclo[10.9.1.02,10.04,9.013,18.019,22]docosa-1,4,6,8,10,12(22),13(18),14,16,20-decaen-21-yl)cyclohexa-3,5-diene-1,2-diamine?
The IUPAC name of 2-N-(15-dibenzothiophen-3-yl-3-oxa-19-azahexacyclo[10.9.1.02,10.04,9.013,18.019,22]docosa-1,4,6,8,10,12(22),13(18),14,16,20-decaen-21-yl)cyclohexa-3,5-diene-1,2-diamine (CID 118615313) is 2-N-(15-dibenzothiophen-3-yl-3-oxa-19-azahexacyclo[10.9.1.02,10.04,9.013,18.019,22]docosa-1,4,6,8,10,12(22),13(18),14,16,20-decaen-21-yl)cyclohexa-3,5-diene-1,2-diamine.
What is the SMILES notation for 2-N-(15-dibenzothiophen-3-yl-3-oxa-19-azahexacyclo[10.9.1.02,10.04,9.013,18.019,22]docosa-1,4,6,8,10,12(22),13(18),14,16,20-decaen-21-yl)cyclohexa-3,5-diene-1,2-diamine?
The canonical SMILES for 2-N-(15-dibenzothiophen-3-yl-3-oxa-19-azahexacyclo[10.9.1.02,10.04,9.013,18.019,22]docosa-1,4,6,8,10,12(22),13(18),14,16,20-decaen-21-yl)cyclohexa-3,5-diene-1,2-diamine is NC1C=CC=CC1Nc1cn2c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3c3cc4c5ccccc5oc4c1c32.
What is the InChIKey of 2-N-(15-dibenzothiophen-3-yl-3-oxa-19-azahexacyclo[10.9.1.02,10.04,9.013,18.019,22]docosa-1,4,6,8,10,12(22),13(18),14,16,20-decaen-21-yl)cyclohexa-3,5-diene-1,2-diamine?
The InChIKey is FJSCUEAEVTZPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25N3OS/c39-29-9-3-4-10-30(29)40-31-20-41-32-16-14-21(22-13-15-25-24-8-2-6-12-34(24)43-35(25)18-22)17-26(32)27-19-28-23-7-1-5-11-33(23)42-38(28)36(31)37(27)41/h1-20,29-30,40H,39H2.
What are the key properties of 2-N-(15-dibenzothiophen-3-yl-3-oxa-19-azahexacyclo[10.9.1.02,10.04,9.013,18.019,22]docosa-1,4,6,8,10,12(22),13(18),14,16,20-decaen-21-yl)cyclohexa-3,5-diene-1,2-diamine?
2-N-(15-dibenzothiophen-3-yl-3-oxa-19-azahexacyclo[10.9.1.02,10.04,9.013,18.019,22]docosa-1,4,6,8,10,12(22),13(18),14,16,20-decaen-21-yl)cyclohexa-3,5-diene-1,2-diamine has a molecular weight of 571.71 g/mol, XLogP of 9.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(15-dibenzothiophen-3-yl-3-oxa-19-azahexacyclo[10.9.1.02,10.04,9.013,18.019,22]docosa-1,4,6,8,10,12(22),13(18),14,16,20-decaen-21-yl)cyclohexa-3,5-diene-1,2-diamine is sourced from PubChem (CID 118615313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).