9,14-dibromo-4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene

C18H8Br2N2 — CID 141295302

IUPAC9,14-dibromo-4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene
SMILESBrc1cc2c3c(cccc3c1)-c1c-2cc(Br)c2nccnc12
InChIInChI=1S/C18H8Br2N2/c19-10-6-9-2-1-3-11-15(9)12(7-10)13-8-14(20)17-18(16(11)13)22-5-4-21-17/h1-8H
InChIKeyDXKCRLUOJBGXQD-UHFFFAOYSA-N
MW412.08 g/mol
LogP5.96
Rot. Bonds

About 9,14-dibromo-4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene

9,14-dibromo-4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene (PubChem CID 141295302) has the molecular formula C18H8Br2N2 and a molecular weight of 412.08 g/mol. Its IUPAC name is 9,14-dibromo-4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene.

Molecular Properties

Compound Name9,14-dibromo-4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene
PubChem CID141295302
Molecular FormulaC18H8Br2N2
Molecular Weight412.08 g/mol
Exact Mass409.91
IUPAC Name9,14-dibromo-4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene
SMILESBrc1cc2c3c(cccc3c1)-c1c-2cc(Br)c2nccnc12
InChIInChI=1S/C18H8Br2N2/c19-10-6-9-2-1-3-11-15(9)12(7-10)13-8-14(20)17-18(16(11)13)22-5-4-21-17/h1-8H
InChIKeyDXKCRLUOJBGXQD-UHFFFAOYSA-N
XLogP5.96
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.08
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9,14-dibromo-4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,14-dibromo-4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene?
The IUPAC name of 9,14-dibromo-4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene (CID 141295302) is 9,14-dibromo-4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene.
What is the SMILES notation for 9,14-dibromo-4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene?
The canonical SMILES for 9,14-dibromo-4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene is Brc1cc2c3c(cccc3c1)-c1c-2cc(Br)c2nccnc12.
What is the InChIKey of 9,14-dibromo-4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene?
The InChIKey is DXKCRLUOJBGXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Br2N2/c19-10-6-9-2-1-3-11-15(9)12(7-10)13-8-14(20)17-18(16(11)13)22-5-4-21-17/h1-8H.
What are the key properties of 9,14-dibromo-4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene?
9,14-dibromo-4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene has a molecular weight of 412.08 g/mol, XLogP of 5.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,14-dibromo-4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene is sourced from PubChem (CID 141295302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).