3-bromo-1,4,6,8-tetraphenyl-1,2,7,8-tetrazaspiro[4.4]nona-2,6-dien-9-one

C29H21BrN4O — CID 15529370

IUPAC3-bromo-1,4,6,8-tetraphenyl-1,2,7,8-tetrazaspiro[4.4]nona-2,6-dien-9-one
SMILESO=C1N(c2ccccc2)N=C(c2ccccc2)C12C(c1ccccc1)C(Br)=NN2c1ccccc1
InChIInChI=1S/C29H21BrN4O/c30-27-25(21-13-5-1-6-14-21)29(34(32-27)24-19-11-4-12-20-24)26(22-15-7-2-8-16-22)31-33(28(29)35)23-17-9-3-10-18-23/h1-20,25H
InChIKeyITNPRVJZWCPUPG-UHFFFAOYSA-N
MW521.42 g/mol
LogP6.19
Rot. Bonds4

About 3-bromo-1,4,6,8-tetraphenyl-1,2,7,8-tetrazaspiro[4.4]nona-2,6-dien-9-one

3-bromo-1,4,6,8-tetraphenyl-1,2,7,8-tetrazaspiro[4.4]nona-2,6-dien-9-one (PubChem CID 15529370) has the molecular formula C29H21BrN4O and a molecular weight of 521.42 g/mol. Its IUPAC name is 3-bromo-1,4,6,8-tetraphenyl-1,2,7,8-tetrazaspiro[4.4]nona-2,6-dien-9-one.

Molecular Properties

Compound Name3-bromo-1,4,6,8-tetraphenyl-1,2,7,8-tetrazaspiro[4.4]nona-2,6-dien-9-one
PubChem CID15529370
Molecular FormulaC29H21BrN4O
Molecular Weight521.42 g/mol
Exact Mass520.09
IUPAC Name3-bromo-1,4,6,8-tetraphenyl-1,2,7,8-tetrazaspiro[4.4]nona-2,6-dien-9-one
SMILESO=C1N(c2ccccc2)N=C(c2ccccc2)C12C(c1ccccc1)C(Br)=NN2c1ccccc1
InChIInChI=1S/C29H21BrN4O/c30-27-25(21-13-5-1-6-14-21)29(34(32-27)24-19-11-4-12-20-24)26(22-15-7-2-8-16-22)31-33(28(29)35)23-17-9-3-10-18-23/h1-20,25H
InChIKeyITNPRVJZWCPUPG-UHFFFAOYSA-N
XLogP6.19
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.42
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,4,6,8-tetraphenyl-1,2,7,8-tetrazaspiro[4.4]nona-2,6-dien-9-one?
The IUPAC name of 3-bromo-1,4,6,8-tetraphenyl-1,2,7,8-tetrazaspiro[4.4]nona-2,6-dien-9-one (CID 15529370) is 3-bromo-1,4,6,8-tetraphenyl-1,2,7,8-tetrazaspiro[4.4]nona-2,6-dien-9-one.
What is the SMILES notation for 3-bromo-1,4,6,8-tetraphenyl-1,2,7,8-tetrazaspiro[4.4]nona-2,6-dien-9-one?
The canonical SMILES for 3-bromo-1,4,6,8-tetraphenyl-1,2,7,8-tetrazaspiro[4.4]nona-2,6-dien-9-one is O=C1N(c2ccccc2)N=C(c2ccccc2)C12C(c1ccccc1)C(Br)=NN2c1ccccc1.
What is the InChIKey of 3-bromo-1,4,6,8-tetraphenyl-1,2,7,8-tetrazaspiro[4.4]nona-2,6-dien-9-one?
The InChIKey is ITNPRVJZWCPUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrN4O/c30-27-25(21-13-5-1-6-14-21)29(34(32-27)24-19-11-4-12-20-24)26(22-15-7-2-8-16-22)31-33(28(29)35)23-17-9-3-10-18-23/h1-20,25H.
What are the key properties of 3-bromo-1,4,6,8-tetraphenyl-1,2,7,8-tetrazaspiro[4.4]nona-2,6-dien-9-one?
3-bromo-1,4,6,8-tetraphenyl-1,2,7,8-tetrazaspiro[4.4]nona-2,6-dien-9-one has a molecular weight of 521.42 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,4,6,8-tetraphenyl-1,2,7,8-tetrazaspiro[4.4]nona-2,6-dien-9-one is sourced from PubChem (CID 15529370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).