1,3,4,6,8,9-hexakis-phenyl-1,2,4,6,7,9-hexazaspiro[4.4]nona-2,7-diene

C39H30N6 — CID 134917431

IUPAC1,3,4,6,8,9-hexakis-phenyl-1,2,4,6,7,9-hexazaspiro[4.4]nona-2,7-diene
SMILESc1ccc(C2=NN(c3ccccc3)C3(N(c4ccccc4)N=C(c4ccccc4)N3c3ccccc3)N2c2ccccc2)cc1
InChIInChI=1S/C39H30N6/c1-7-19-31(20-8-1)37-40-44(35-27-15-5-16-28-35)39(42(37)33-23-11-3-12-24-33)43(34-25-13-4-14-26-34)38(32-21-9-2-10-22-32)41-45(39)36-29-17-6-18-30-36/h1-30H
InChIKeyCPNBSFOESNMBNP-UHFFFAOYSA-N
MW582.71 g/mol
LogP8.37
Rot. Bonds6

About 1,3,4,6,8,9-hexakis-phenyl-1,2,4,6,7,9-hexazaspiro[4.4]nona-2,7-diene

1,3,4,6,8,9-hexakis-phenyl-1,2,4,6,7,9-hexazaspiro[4.4]nona-2,7-diene (PubChem CID 134917431) has the molecular formula C39H30N6 and a molecular weight of 582.71 g/mol. Its IUPAC name is 1,3,4,6,8,9-hexakis-phenyl-1,2,4,6,7,9-hexazaspiro[4.4]nona-2,7-diene.

Molecular Properties

Compound Name1,3,4,6,8,9-hexakis-phenyl-1,2,4,6,7,9-hexazaspiro[4.4]nona-2,7-diene
PubChem CID134917431
Molecular FormulaC39H30N6
Molecular Weight582.71 g/mol
Exact Mass582.25
IUPAC Name1,3,4,6,8,9-hexakis-phenyl-1,2,4,6,7,9-hexazaspiro[4.4]nona-2,7-diene
SMILESc1ccc(C2=NN(c3ccccc3)C3(N(c4ccccc4)N=C(c4ccccc4)N3c3ccccc3)N2c2ccccc2)cc1
InChIInChI=1S/C39H30N6/c1-7-19-31(20-8-1)37-40-44(35-27-15-5-16-28-35)39(42(37)33-23-11-3-12-24-33)43(34-25-13-4-14-26-34)38(32-21-9-2-10-22-32)41-45(39)36-29-17-6-18-30-36/h1-30H
InChIKeyCPNBSFOESNMBNP-UHFFFAOYSA-N
XLogP8.37
TPSA37.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.71
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,3,4,6,8,9-hexakis-phenyl-1,2,4,6,7,9-hexazaspiro[4.4]nona-2,7-diene with MolForge

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Related Compounds

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CID 422691
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1,2,3,5-Tetraphenyltetrazole
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Frequently Asked Questions

What is the IUPAC name of 1,3,4,6,8,9-hexakis-phenyl-1,2,4,6,7,9-hexazaspiro[4.4]nona-2,7-diene?
The IUPAC name of 1,3,4,6,8,9-hexakis-phenyl-1,2,4,6,7,9-hexazaspiro[4.4]nona-2,7-diene (CID 134917431) is 1,3,4,6,8,9-hexakis-phenyl-1,2,4,6,7,9-hexazaspiro[4.4]nona-2,7-diene.
What is the SMILES notation for 1,3,4,6,8,9-hexakis-phenyl-1,2,4,6,7,9-hexazaspiro[4.4]nona-2,7-diene?
The canonical SMILES for 1,3,4,6,8,9-hexakis-phenyl-1,2,4,6,7,9-hexazaspiro[4.4]nona-2,7-diene is c1ccc(C2=NN(c3ccccc3)C3(N(c4ccccc4)N=C(c4ccccc4)N3c3ccccc3)N2c2ccccc2)cc1.
What is the InChIKey of 1,3,4,6,8,9-hexakis-phenyl-1,2,4,6,7,9-hexazaspiro[4.4]nona-2,7-diene?
The InChIKey is CPNBSFOESNMBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N6/c1-7-19-31(20-8-1)37-40-44(35-27-15-5-16-28-35)39(42(37)33-23-11-3-12-24-33)43(34-25-13-4-14-26-34)38(32-21-9-2-10-22-32)41-45(39)36-29-17-6-18-30-36/h1-30H.
What are the key properties of 1,3,4,6,8,9-hexakis-phenyl-1,2,4,6,7,9-hexazaspiro[4.4]nona-2,7-diene?
1,3,4,6,8,9-hexakis-phenyl-1,2,4,6,7,9-hexazaspiro[4.4]nona-2,7-diene has a molecular weight of 582.71 g/mol, XLogP of 8.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,6,8,9-hexakis-phenyl-1,2,4,6,7,9-hexazaspiro[4.4]nona-2,7-diene is sourced from PubChem (CID 134917431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).