4,13-ditert-butyl-8-methyl-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2(7),3,5,13-pentaene

C22H29N — CID 142301630

IUPAC4,13-ditert-butyl-8-methyl-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2(7),3,5,13-pentaene
SMILESCn1c2c(c3cc(C(C)(C)C)ccc31)C=C(C(C)(C)C)C1CC21
InChIInChI=1S/C22H29N/c1-21(2,3)13-8-9-19-15(10-13)17-12-18(22(4,5)6)14-11-16(14)20(17)23(19)7/h8-10,12,14,16H,11H2,1-7H3
InChIKeyKJRXZHVPWDWLDV-UHFFFAOYSA-N
MW307.48 g/mol
LogP6.02
Rot. Bonds

About 4,13-ditert-butyl-8-methyl-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2(7),3,5,13-pentaene

4,13-ditert-butyl-8-methyl-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2(7),3,5,13-pentaene (PubChem CID 142301630) has the molecular formula C22H29N and a molecular weight of 307.48 g/mol. Its IUPAC name is 4,13-ditert-butyl-8-methyl-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2(7),3,5,13-pentaene.

Molecular Properties

Compound Name4,13-ditert-butyl-8-methyl-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2(7),3,5,13-pentaene
PubChem CID142301630
Molecular FormulaC22H29N
Molecular Weight307.48 g/mol
Exact Mass307.23
IUPAC Name4,13-ditert-butyl-8-methyl-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2(7),3,5,13-pentaene
SMILESCn1c2c(c3cc(C(C)(C)C)ccc31)C=C(C(C)(C)C)C1CC21
InChIInChI=1S/C22H29N/c1-21(2,3)13-8-9-19-15(10-13)17-12-18(22(4,5)6)14-11-16(14)20(17)23(19)7/h8-10,12,14,16H,11H2,1-7H3
InChIKeyKJRXZHVPWDWLDV-UHFFFAOYSA-N
XLogP6.02
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.48
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4,13-ditert-butyl-8-methyl-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2(7),3,5,13-pentaene with MolForge

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Related Compounds

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5-tert-butyl-1,3-dimethylindole
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5-tert-butyl-1,3-dimethylindole-2-carboxylic acid
CID 82497925
2-(3-bromo-5-tert-butyl-1-methylindol-2-yl)propan-2-amine
CID 84646099
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CID 82497329
9-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(3,6-ditert-butyl-1,2-dihydrocarbazol-9-yl)-3,6-difluorophenyl]-3,6-ditert-butylcarbazole
CID 163703985
(6-tert-butyl-9-methylcarbazol-3-yl)-triphenylsilane
CID 174101281
6-tert-butyl-1-methyl-2,3-diphenylquinolin-4-one
CID 166440021
5-tert-butyl-1-methyl-3-piperidin-4-ylindole
CID 58080359
3-(5-tert-butyl-1,2-dimethylindol-3-yl)propanenitrile
CID 82499617
8-tert-butyl-3,3,5-trimethyl-2,4-dihydro-1H-pyrido[4,3-b]indole
CID 84743131

Frequently Asked Questions

What is the IUPAC name of 4,13-ditert-butyl-8-methyl-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2(7),3,5,13-pentaene?
The IUPAC name of 4,13-ditert-butyl-8-methyl-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2(7),3,5,13-pentaene (CID 142301630) is 4,13-ditert-butyl-8-methyl-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2(7),3,5,13-pentaene.
What is the SMILES notation for 4,13-ditert-butyl-8-methyl-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2(7),3,5,13-pentaene?
The canonical SMILES for 4,13-ditert-butyl-8-methyl-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2(7),3,5,13-pentaene is Cn1c2c(c3cc(C(C)(C)C)ccc31)C=C(C(C)(C)C)C1CC21.
What is the InChIKey of 4,13-ditert-butyl-8-methyl-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2(7),3,5,13-pentaene?
The InChIKey is KJRXZHVPWDWLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N/c1-21(2,3)13-8-9-19-15(10-13)17-12-18(22(4,5)6)14-11-16(14)20(17)23(19)7/h8-10,12,14,16H,11H2,1-7H3.
What are the key properties of 4,13-ditert-butyl-8-methyl-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2(7),3,5,13-pentaene?
4,13-ditert-butyl-8-methyl-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2(7),3,5,13-pentaene has a molecular weight of 307.48 g/mol, XLogP of 6.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,13-ditert-butyl-8-methyl-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2(7),3,5,13-pentaene is sourced from PubChem (CID 142301630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).