6,8-dibenzyl-7-bromo-4,5,9,10-tetrahydro-1H-pyren-2-imine

C30H26BrN — CID 139919682

IUPAC6,8-dibenzyl-7-bromo-4,5,9,10-tetrahydro-1H-pyren-2-imine
SMILES[H]/N=C1/C=C2CCc3c(Cc4ccccc4)c(Br)c(Cc4ccccc4)c4c3C2=C(CC4)C1
InChIInChI=1S/C30H26BrN/c31-30-26(15-19-7-3-1-4-8-19)24-13-11-21-17-23(32)18-22-12-14-25(29(24)28(21)22)27(30)16-20-9-5-2-6-10-20/h1-10,17,32H,11-16,18H2/b32-23-
InChIKeySLQAJFMRAKZRND-SJIPCVTESA-N
MW480.45 g/mol
LogP7.63
Rot. Bonds4

About 6,8-dibenzyl-7-bromo-4,5,9,10-tetrahydro-1H-pyren-2-imine

6,8-dibenzyl-7-bromo-4,5,9,10-tetrahydro-1H-pyren-2-imine (PubChem CID 139919682) has the molecular formula C30H26BrN and a molecular weight of 480.45 g/mol. Its IUPAC name is 6,8-dibenzyl-7-bromo-4,5,9,10-tetrahydro-1H-pyren-2-imine.

Molecular Properties

Compound Name6,8-dibenzyl-7-bromo-4,5,9,10-tetrahydro-1H-pyren-2-imine
PubChem CID139919682
Molecular FormulaC30H26BrN
Molecular Weight480.45 g/mol
Exact Mass479.12
IUPAC Name6,8-dibenzyl-7-bromo-4,5,9,10-tetrahydro-1H-pyren-2-imine
SMILES[H]/N=C1/C=C2CCc3c(Cc4ccccc4)c(Br)c(Cc4ccccc4)c4c3C2=C(CC4)C1
InChIInChI=1S/C30H26BrN/c31-30-26(15-19-7-3-1-4-8-19)24-13-11-21-17-23(32)18-22-12-14-25(29(24)28(21)22)27(30)16-20-9-5-2-6-10-20/h1-10,17,32H,11-16,18H2/b32-23-
InChIKeySLQAJFMRAKZRND-SJIPCVTESA-N
XLogP7.63
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.45
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibenzyl-7-bromo-4,5,9,10-tetrahydro-1H-pyren-2-imine?
The IUPAC name of 6,8-dibenzyl-7-bromo-4,5,9,10-tetrahydro-1H-pyren-2-imine (CID 139919682) is 6,8-dibenzyl-7-bromo-4,5,9,10-tetrahydro-1H-pyren-2-imine.
What is the SMILES notation for 6,8-dibenzyl-7-bromo-4,5,9,10-tetrahydro-1H-pyren-2-imine?
The canonical SMILES for 6,8-dibenzyl-7-bromo-4,5,9,10-tetrahydro-1H-pyren-2-imine is [H]/N=C1/C=C2CCc3c(Cc4ccccc4)c(Br)c(Cc4ccccc4)c4c3C2=C(CC4)C1.
What is the InChIKey of 6,8-dibenzyl-7-bromo-4,5,9,10-tetrahydro-1H-pyren-2-imine?
The InChIKey is SLQAJFMRAKZRND-SJIPCVTESA-N. The full InChI is InChI=1S/C30H26BrN/c31-30-26(15-19-7-3-1-4-8-19)24-13-11-21-17-23(32)18-22-12-14-25(29(24)28(21)22)27(30)16-20-9-5-2-6-10-20/h1-10,17,32H,11-16,18H2/b32-23-.
What are the key properties of 6,8-dibenzyl-7-bromo-4,5,9,10-tetrahydro-1H-pyren-2-imine?
6,8-dibenzyl-7-bromo-4,5,9,10-tetrahydro-1H-pyren-2-imine has a molecular weight of 480.45 g/mol, XLogP of 7.63, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibenzyl-7-bromo-4,5,9,10-tetrahydro-1H-pyren-2-imine is sourced from PubChem (CID 139919682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).