5-tert-butyl-15-methyl-13-methylidene-11-[(Z)-prop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C28H27N — CID 170230016

IUPAC5-tert-butyl-15-methyl-13-methylidene-11-[(Z)-prop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESC=c1c2c(C)cccc2n2c3ccc(C(C)(C)C)cc3c3ccc(/C=C\C)c1c32
InChIInChI=1S/C28H27N/c1-7-9-19-12-14-21-22-16-20(28(4,5)6)13-15-23(22)29-24-11-8-10-17(2)25(24)18(3)26(19)27(21)29/h7-16H,3H2,1-2,4-6H3/b9-7-
InChIKeyDTKARMLJJOQLDY-CLFYSBASSA-N
MW377.53 g/mol
LogP7.17
Rot. Bonds1

About 5-tert-butyl-15-methyl-13-methylidene-11-[(Z)-prop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

5-tert-butyl-15-methyl-13-methylidene-11-[(Z)-prop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 170230016) has the molecular formula C28H27N and a molecular weight of 377.53 g/mol. Its IUPAC name is 5-tert-butyl-15-methyl-13-methylidene-11-[(Z)-prop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

Compound Name5-tert-butyl-15-methyl-13-methylidene-11-[(Z)-prop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
PubChem CID170230016
Molecular FormulaC28H27N
Molecular Weight377.53 g/mol
Exact Mass377.21
IUPAC Name5-tert-butyl-15-methyl-13-methylidene-11-[(Z)-prop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESC=c1c2c(C)cccc2n2c3ccc(C(C)(C)C)cc3c3ccc(/C=C\C)c1c32
InChIInChI=1S/C28H27N/c1-7-9-19-12-14-21-22-16-20(28(4,5)6)13-15-23(22)29-24-11-8-10-17(2)25(24)18(3)26(19)27(21)29/h7-16H,3H2,1-2,4-6H3/b9-7-
InChIKeyDTKARMLJJOQLDY-CLFYSBASSA-N
XLogP7.17
TPSA4.41 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-15-methyl-13-methylidene-11-[(Z)-prop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The IUPAC name of 5-tert-butyl-15-methyl-13-methylidene-11-[(Z)-prop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 170230016) is 5-tert-butyl-15-methyl-13-methylidene-11-[(Z)-prop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.
What is the SMILES notation for 5-tert-butyl-15-methyl-13-methylidene-11-[(Z)-prop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The canonical SMILES for 5-tert-butyl-15-methyl-13-methylidene-11-[(Z)-prop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is C=c1c2c(C)cccc2n2c3ccc(C(C)(C)C)cc3c3ccc(/C=C\C)c1c32.
What is the InChIKey of 5-tert-butyl-15-methyl-13-methylidene-11-[(Z)-prop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The InChIKey is DTKARMLJJOQLDY-CLFYSBASSA-N. The full InChI is InChI=1S/C28H27N/c1-7-9-19-12-14-21-22-16-20(28(4,5)6)13-15-23(22)29-24-11-8-10-17(2)25(24)18(3)26(19)27(21)29/h7-16H,3H2,1-2,4-6H3/b9-7-.
What are the key properties of 5-tert-butyl-15-methyl-13-methylidene-11-[(Z)-prop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
5-tert-butyl-15-methyl-13-methylidene-11-[(Z)-prop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 377.53 g/mol, XLogP of 7.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-15-methyl-13-methylidene-11-[(Z)-prop-1-enyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 170230016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).