5,12-ditert-butyl-3,10-diphenyl-3,4,10,11-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene

C31H36N4 — CID 102244569

IUPAC5,12-ditert-butyl-3,10-diphenyl-3,4,10,11-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene
SMILESCC(C)(C)c1nn(-c2ccccc2)c2c1CC1CC2Cc2c(C(C)(C)C)nn(-c3ccccc3)c21
InChIInChI=1S/C31H36N4/c1-30(2,3)28-24-18-20-17-21(26(24)34(32-28)22-13-9-7-10-14-22)19-25-27(20)35(23-15-11-8-12-16-23)33-29(25)31(4,5)6/h7-16,20-21H,17-19H2,1-6H3
InChIKeyZKLVPCPJNZEEEF-UHFFFAOYSA-N
MW464.66 g/mol
LogP7.02
Rot. Bonds2

About 5,12-ditert-butyl-3,10-diphenyl-3,4,10,11-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene

5,12-ditert-butyl-3,10-diphenyl-3,4,10,11-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene (PubChem CID 102244569) has the molecular formula C31H36N4 and a molecular weight of 464.66 g/mol. Its IUPAC name is 5,12-ditert-butyl-3,10-diphenyl-3,4,10,11-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene.

Molecular Properties

Compound Name5,12-ditert-butyl-3,10-diphenyl-3,4,10,11-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene
PubChem CID102244569
Molecular FormulaC31H36N4
Molecular Weight464.66 g/mol
Exact Mass464.29
IUPAC Name5,12-ditert-butyl-3,10-diphenyl-3,4,10,11-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene
SMILESCC(C)(C)c1nn(-c2ccccc2)c2c1CC1CC2Cc2c(C(C)(C)C)nn(-c3ccccc3)c21
InChIInChI=1S/C31H36N4/c1-30(2,3)28-24-18-20-17-21(26(24)34(32-28)22-13-9-7-10-14-22)19-25-27(20)35(23-15-11-8-12-16-23)33-29(25)31(4,5)6/h7-16,20-21H,17-19H2,1-6H3
InChIKeyZKLVPCPJNZEEEF-UHFFFAOYSA-N
XLogP7.02
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.66
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5,12-ditert-butyl-3,10-diphenyl-3,4,10,11-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene with MolForge

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Related Compounds

3,4-ditert-butyl-5-methyl-1-phenylpyrazole
CID 15349956
4-tert-butyl-2-phenylphthalazin-1-one
CID 134094588
3-tert-butyl-1-phenylpyrazolo[5,4-b]pyridine-5-carboxylic acid
CID 16778863
4-tert-butyl-5-methyl-2-phenyltriazole
CID 23529414
3-tert-butyl-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 82587007
3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
CID 67029442
3-tert-butyl-1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 82586985
(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl) thiocyanate
CID 165389394
3-tert-butyl-1,5-diphenyl-4-pyrazol-1-ylpyrazole
CID 178201630
3-tert-butyl-7-[(2,3-dimethoxyphenyl)methyl]-1-phenyl-4,6-dihydropyrazolo[5,4-d][1,3]oxazine
CID 91170595
1-(3-bromophenyl)-3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 110458962
3-tert-butyl-2-phenylindazole
CID 21044962

Frequently Asked Questions

What is the IUPAC name of 5,12-ditert-butyl-3,10-diphenyl-3,4,10,11-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene?
The IUPAC name of 5,12-ditert-butyl-3,10-diphenyl-3,4,10,11-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene (CID 102244569) is 5,12-ditert-butyl-3,10-diphenyl-3,4,10,11-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene.
What is the SMILES notation for 5,12-ditert-butyl-3,10-diphenyl-3,4,10,11-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene?
The canonical SMILES for 5,12-ditert-butyl-3,10-diphenyl-3,4,10,11-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene is CC(C)(C)c1nn(-c2ccccc2)c2c1CC1CC2Cc2c(C(C)(C)C)nn(-c3ccccc3)c21.
What is the InChIKey of 5,12-ditert-butyl-3,10-diphenyl-3,4,10,11-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene?
The InChIKey is ZKLVPCPJNZEEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4/c1-30(2,3)28-24-18-20-17-21(26(24)34(32-28)22-13-9-7-10-14-22)19-25-27(20)35(23-15-11-8-12-16-23)33-29(25)31(4,5)6/h7-16,20-21H,17-19H2,1-6H3.
What are the key properties of 5,12-ditert-butyl-3,10-diphenyl-3,4,10,11-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene?
5,12-ditert-butyl-3,10-diphenyl-3,4,10,11-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene has a molecular weight of 464.66 g/mol, XLogP of 7.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-ditert-butyl-3,10-diphenyl-3,4,10,11-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene is sourced from PubChem (CID 102244569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).