3,12-bis[[2-(trifluoromethyl)phenyl]methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene

C30H34F6N4 — CID 10099430

IUPAC3,12-bis[[2-(trifluoromethyl)phenyl]methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene
SMILESFC(F)(F)c1ccccc1CN1CCCCNCCCN(Cc2ccccc2C(F)(F)F)Cc2cccc(n2)C1
InChIInChI=1S/C30H34F6N4/c31-29(32,33)27-13-3-1-9-23(27)19-39-17-6-5-15-37-16-8-18-40(22-26-12-7-11-25(21-39)38-26)20-24-10-2-4-14-28(24)30(34,35)36/h1-4,7,9-14,37H,5-6,8,15-22H2
InChIKeyOCTHRAZAWCEVJN-UHFFFAOYSA-N
MW564.62 g/mol
LogP6.90
Rot. Bonds4

About 3,12-bis[[2-(trifluoromethyl)phenyl]methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene

3,12-bis[[2-(trifluoromethyl)phenyl]methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene (PubChem CID 10099430) has the molecular formula C30H34F6N4 and a molecular weight of 564.62 g/mol. Its IUPAC name is 3,12-bis[[2-(trifluoromethyl)phenyl]methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene.

Molecular Properties

Compound Name3,12-bis[[2-(trifluoromethyl)phenyl]methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene
PubChem CID10099430
Molecular FormulaC30H34F6N4
Molecular Weight564.62 g/mol
Exact Mass564.27
IUPAC Name3,12-bis[[2-(trifluoromethyl)phenyl]methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene
SMILESFC(F)(F)c1ccccc1CN1CCCCNCCCN(Cc2ccccc2C(F)(F)F)Cc2cccc(n2)C1
InChIInChI=1S/C30H34F6N4/c31-29(32,33)27-13-3-1-9-23(27)19-39-17-6-5-15-37-16-8-18-40(22-26-12-7-11-25(21-39)38-26)20-24-10-2-4-14-28(24)30(34,35)36/h1-4,7,9-14,37H,5-6,8,15-22H2
InChIKeyOCTHRAZAWCEVJN-UHFFFAOYSA-N
XLogP6.90
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,12-bis[[2-(trifluoromethyl)phenyl]methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene?
The IUPAC name of 3,12-bis[[2-(trifluoromethyl)phenyl]methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene (CID 10099430) is 3,12-bis[[2-(trifluoromethyl)phenyl]methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene.
What is the SMILES notation for 3,12-bis[[2-(trifluoromethyl)phenyl]methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene?
The canonical SMILES for 3,12-bis[[2-(trifluoromethyl)phenyl]methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene is FC(F)(F)c1ccccc1CN1CCCCNCCCN(Cc2ccccc2C(F)(F)F)Cc2cccc(n2)C1.
What is the InChIKey of 3,12-bis[[2-(trifluoromethyl)phenyl]methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene?
The InChIKey is OCTHRAZAWCEVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F6N4/c31-29(32,33)27-13-3-1-9-23(27)19-39-17-6-5-15-37-16-8-18-40(22-26-12-7-11-25(21-39)38-26)20-24-10-2-4-14-28(24)30(34,35)36/h1-4,7,9-14,37H,5-6,8,15-22H2.
What are the key properties of 3,12-bis[[2-(trifluoromethyl)phenyl]methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene?
3,12-bis[[2-(trifluoromethyl)phenyl]methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene has a molecular weight of 564.62 g/mol, XLogP of 6.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-bis[[2-(trifluoromethyl)phenyl]methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene is sourced from PubChem (CID 10099430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).