10-dibenzothiophen-4-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene

C38H22N2S — CID 118331174

IUPAC10-dibenzothiophen-4-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene
SMILESc1ccc2c(c1)sc1c(-n3c4ccccc4c4c3ccc3cc5c6ccccc6c6ccccc6n5c34)cccc12
InChIInChI=1S/C38H22N2S/c1-2-12-26-24(10-1)25-11-3-6-16-30(25)40-34(26)22-23-20-21-32-36(37(23)40)29-14-4-7-17-31(29)39(32)33-18-9-15-28-27-13-5-8-19-35(27)41-38(28)33/h1-22H
InChIKeyYMKPYURNMLSYNH-UHFFFAOYSA-N
MW538.68 g/mol
LogP10.86
Rot. Bonds1

About 10-dibenzothiophen-4-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene

10-dibenzothiophen-4-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene (PubChem CID 118331174) has the molecular formula C38H22N2S and a molecular weight of 538.68 g/mol. Its IUPAC name is 10-dibenzothiophen-4-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene.

Molecular Properties

Compound Name10-dibenzothiophen-4-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene
PubChem CID118331174
Molecular FormulaC38H22N2S
Molecular Weight538.68 g/mol
Exact Mass538.15
IUPAC Name10-dibenzothiophen-4-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene
SMILESc1ccc2c(c1)sc1c(-n3c4ccccc4c4c3ccc3cc5c6ccccc6c6ccccc6n5c34)cccc12
InChIInChI=1S/C38H22N2S/c1-2-12-26-24(10-1)25-11-3-6-16-30(25)40-34(26)22-23-20-21-32-36(37(23)40)29-14-4-7-17-31(29)39(32)33-18-9-15-28-27-13-5-8-19-35(27)41-38(28)33/h1-22H
InChIKeyYMKPYURNMLSYNH-UHFFFAOYSA-N
XLogP10.86
TPSA9.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 10-dibenzothiophen-4-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene?
The IUPAC name of 10-dibenzothiophen-4-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene (CID 118331174) is 10-dibenzothiophen-4-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene.
What is the SMILES notation for 10-dibenzothiophen-4-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene?
The canonical SMILES for 10-dibenzothiophen-4-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene is c1ccc2c(c1)sc1c(-n3c4ccccc4c4c3ccc3cc5c6ccccc6c6ccccc6n5c34)cccc12.
What is the InChIKey of 10-dibenzothiophen-4-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene?
The InChIKey is YMKPYURNMLSYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N2S/c1-2-12-26-24(10-1)25-11-3-6-16-30(25)40-34(26)22-23-20-21-32-36(37(23)40)29-14-4-7-17-31(29)39(32)33-18-9-15-28-27-13-5-8-19-35(27)41-38(28)33/h1-22H.
What are the key properties of 10-dibenzothiophen-4-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene?
10-dibenzothiophen-4-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene has a molecular weight of 538.68 g/mol, XLogP of 10.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-dibenzothiophen-4-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 118331174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).