N-[(E)-[12-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]-4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-5-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;dihydrobromide

C28H28Br2N12 — CID 127045624

IUPACN-[(E)-[12-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]-4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-5-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;dihydrobromide
SMILESBr.Br.C(=N/NC1=NCCN1)\c1c(-c2ccccc2)nc2n1ccc1nc(-c3ccccc3)c(/C=N/NC3=NCCN3)n12
InChIInChI=1S/C28H26N12.2BrH/c1-3-7-19(8-4-1)24-21(17-33-37-26-29-12-13-30-26)39-16-11-23-35-25(20-9-5-2-6-10-20)22(40(23)28(39)36-24)18-34-38-27-31-14-15-32-27;;/h1-11,16-18H,12-15H2,(H2,29,30,37)(H2,31,32,38);2*1H/b33-17+,34-18+;;
InChIKeyZTPKMWXIMDLFPC-LZJJHHQMSA-N
MW692.42 g/mol
LogP3.24
Rot. Bonds6

About N-[(E)-[12-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]-4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-5-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;dihydrobromide

N-[(E)-[12-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]-4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-5-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;dihydrobromide (PubChem CID 127045624) has the molecular formula C28H28Br2N12 and a molecular weight of 692.42 g/mol. Its IUPAC name is N-[(E)-[12-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]-4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-5-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;dihydrobromide.

Molecular Properties

Compound NameN-[(E)-[12-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]-4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-5-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;dihydrobromide
PubChem CID127045624
Molecular FormulaC28H28Br2N12
Molecular Weight692.42 g/mol
Exact Mass690.09
IUPAC NameN-[(E)-[12-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]-4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-5-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;dihydrobromide
SMILESBr.Br.C(=N/NC1=NCCN1)\c1c(-c2ccccc2)nc2n1ccc1nc(-c3ccccc3)c(/C=N/NC3=NCCN3)n12
InChIInChI=1S/C28H26N12.2BrH/c1-3-7-19(8-4-1)24-21(17-33-37-26-29-12-13-30-26)39-16-11-23-35-25(20-9-5-2-6-10-20)22(40(23)28(39)36-24)18-34-38-27-31-14-15-32-27;;/h1-11,16-18H,12-15H2,(H2,29,30,37)(H2,31,32,38);2*1H/b33-17+,34-18+;;
InChIKeyZTPKMWXIMDLFPC-LZJJHHQMSA-N
XLogP3.24
TPSA132.16 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.42
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[12-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]-4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-5-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;dihydrobromide?
The IUPAC name of N-[(E)-[12-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]-4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-5-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;dihydrobromide (CID 127045624) is N-[(E)-[12-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]-4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-5-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;dihydrobromide.
What is the SMILES notation for N-[(E)-[12-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]-4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-5-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;dihydrobromide?
The canonical SMILES for N-[(E)-[12-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]-4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-5-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;dihydrobromide is Br.Br.C(=N/NC1=NCCN1)\c1c(-c2ccccc2)nc2n1ccc1nc(-c3ccccc3)c(/C=N/NC3=NCCN3)n12.
What is the InChIKey of N-[(E)-[12-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]-4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-5-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;dihydrobromide?
The InChIKey is ZTPKMWXIMDLFPC-LZJJHHQMSA-N. The full InChI is InChI=1S/C28H26N12.2BrH/c1-3-7-19(8-4-1)24-21(17-33-37-26-29-12-13-30-26)39-16-11-23-35-25(20-9-5-2-6-10-20)22(40(23)28(39)36-24)18-34-38-27-31-14-15-32-27;;/h1-11,16-18H,12-15H2,(H2,29,30,37)(H2,31,32,38);2*1H/b33-17+,34-18+;;.
What are the key properties of N-[(E)-[12-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]-4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-5-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;dihydrobromide?
N-[(E)-[12-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]-4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-5-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;dihydrobromide has a molecular weight of 692.42 g/mol, XLogP of 3.24, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[12-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]-4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-5-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;dihydrobromide is sourced from PubChem (CID 127045624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).