1,15-bis(bromomethyl)-6,7-dichloro-15-methyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene

C16H14Br2Cl2N2 — CID 4702186

IUPAC1,15-bis(bromomethyl)-6,7-dichloro-15-methyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene
SMILESCC1(CBr)C2CCC1(CBr)c1nc3cc(Cl)c(Cl)cc3nc12
InChIInChI=1S/C16H14Br2Cl2N2/c1-15(6-17)8-2-3-16(15,7-18)14-13(8)21-11-4-9(19)10(20)5-12(11)22-14/h4-5,8H,2-3,6-7H2,1H3
InChIKeyKTPUHCVQFOHYGP-UHFFFAOYSA-N
MW465.02 g/mol
LogP5.86
Rot. Bonds2

About 1,15-bis(bromomethyl)-6,7-dichloro-15-methyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene

1,15-bis(bromomethyl)-6,7-dichloro-15-methyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene (PubChem CID 4702186) has the molecular formula C16H14Br2Cl2N2 and a molecular weight of 465.02 g/mol. Its IUPAC name is 1,15-bis(bromomethyl)-6,7-dichloro-15-methyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene.

Molecular Properties

Compound Name1,15-bis(bromomethyl)-6,7-dichloro-15-methyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene
PubChem CID4702186
Molecular FormulaC16H14Br2Cl2N2
Molecular Weight465.02 g/mol
Exact Mass461.89
IUPAC Name1,15-bis(bromomethyl)-6,7-dichloro-15-methyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene
SMILESCC1(CBr)C2CCC1(CBr)c1nc3cc(Cl)c(Cl)cc3nc12
InChIInChI=1S/C16H14Br2Cl2N2/c1-15(6-17)8-2-3-16(15,7-18)14-13(8)21-11-4-9(19)10(20)5-12(11)22-14/h4-5,8H,2-3,6-7H2,1H3
InChIKeyKTPUHCVQFOHYGP-UHFFFAOYSA-N
XLogP5.86
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.02
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,15-bis(bromomethyl)-6,7-dichloro-15-methyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene?
The IUPAC name of 1,15-bis(bromomethyl)-6,7-dichloro-15-methyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene (CID 4702186) is 1,15-bis(bromomethyl)-6,7-dichloro-15-methyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene.
What is the SMILES notation for 1,15-bis(bromomethyl)-6,7-dichloro-15-methyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene?
The canonical SMILES for 1,15-bis(bromomethyl)-6,7-dichloro-15-methyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene is CC1(CBr)C2CCC1(CBr)c1nc3cc(Cl)c(Cl)cc3nc12.
What is the InChIKey of 1,15-bis(bromomethyl)-6,7-dichloro-15-methyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene?
The InChIKey is KTPUHCVQFOHYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2Cl2N2/c1-15(6-17)8-2-3-16(15,7-18)14-13(8)21-11-4-9(19)10(20)5-12(11)22-14/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 1,15-bis(bromomethyl)-6,7-dichloro-15-methyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene?
1,15-bis(bromomethyl)-6,7-dichloro-15-methyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene has a molecular weight of 465.02 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,15-bis(bromomethyl)-6,7-dichloro-15-methyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene is sourced from PubChem (CID 4702186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).