8-tert-butyl-1-cyclohexa-1,3-dien-1-yl-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline

C27H29N — CID 123837691

IUPAC8-tert-butyl-1-cyclohexa-1,3-dien-1-yl-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline
SMILESCC(C)(C)C1=CC2C=CC3=C(C=CC4=C(C5=CC=CCC5)N=CCC43)C2C=C1
InChIInChI=1S/C27H29N/c1-27(2,3)20-10-12-21-19(17-20)9-11-23-22(21)13-14-25-24(23)15-16-28-26(25)18-7-5-4-6-8-18/h4-5,7,9-14,16-17,19,21,24H,6,8,15H2,1-3H3
InChIKeyIMFAYNNIAQDSTL-UHFFFAOYSA-N
MW367.54 g/mol
LogP6.82
Rot. Bonds1

About 8-tert-butyl-1-cyclohexa-1,3-dien-1-yl-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline

8-tert-butyl-1-cyclohexa-1,3-dien-1-yl-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline (PubChem CID 123837691) has the molecular formula C27H29N and a molecular weight of 367.54 g/mol. Its IUPAC name is 8-tert-butyl-1-cyclohexa-1,3-dien-1-yl-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline.

Molecular Properties

Compound Name8-tert-butyl-1-cyclohexa-1,3-dien-1-yl-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline
PubChem CID123837691
Molecular FormulaC27H29N
Molecular Weight367.54 g/mol
Exact Mass367.23
IUPAC Name8-tert-butyl-1-cyclohexa-1,3-dien-1-yl-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline
SMILESCC(C)(C)C1=CC2C=CC3=C(C=CC4=C(C5=CC=CCC5)N=CCC43)C2C=C1
InChIInChI=1S/C27H29N/c1-27(2,3)20-10-12-21-19(17-20)9-11-23-22(21)13-14-25-24(23)15-16-28-26(25)18-7-5-4-6-8-18/h4-5,7,9-14,16-17,19,21,24H,6,8,15H2,1-3H3
InChIKeyIMFAYNNIAQDSTL-UHFFFAOYSA-N
XLogP6.82
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.54
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 8-tert-butyl-1-cyclohexa-1,3-dien-1-yl-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(12cR,12dS)-12c,12d-dimethyl-11,12-dihydropyreno[5,4-b]pyridine
CID 139244148
(12cR,12dS)-12c,12d-dimethyl-2,7,11,12-tetrahydropyreno[5,4-b]pyridine
CID 139244157
17,21-Dimethyl-4,11,19,20-tetrazapentacyclo[12.8.0.01,18.02,7.08,13]docosa-2(7),3,11,13,15,17,19,21-octaene
CID 68760807
Ethane;8-methyl-3,4,4a,5-tetrahydroquinoline
CID 91349973
1-[6-Ethyl-4-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline
CID 123796131
(5E,6Z)-5-butylidene-6-cyclohexa-2,4-dien-1-ylidene-4-methyl-3,4-dihydropyridine
CID 123990141
N-(2,3,4-trimethyl-4-prop-1-enylcyclohexa-1,5-dien-1-yl)ethanimine
CID 124026017
3,6,6-trimethyl-3-propan-2-yl-4H-cyclohepta[b]pyridine
CID 129309696
6-Buta-1,3-dien-2-yl-4-tert-butyl-3,4-dihydropyridine
CID 143194824
5,5-dimethyl-4,4a-dihydro-1H-isoquinoline
CID 144021710
1-[(5Z)-hepta-1,5-dien-2-yl]-4,4a-dihydroisoquinoline
CID 155373780
(6Z,8Z)-5,12,12-trimethyl-8-propan-2-yl-3-azatetracyclo[11.7.1.02,11.017,21]henicosa-1(20),2(11),3,6,8,14,16,18-octaene
CID 167038017

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-1-cyclohexa-1,3-dien-1-yl-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline?
The IUPAC name of 8-tert-butyl-1-cyclohexa-1,3-dien-1-yl-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline (CID 123837691) is 8-tert-butyl-1-cyclohexa-1,3-dien-1-yl-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline.
What is the SMILES notation for 8-tert-butyl-1-cyclohexa-1,3-dien-1-yl-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline?
The canonical SMILES for 8-tert-butyl-1-cyclohexa-1,3-dien-1-yl-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline is CC(C)(C)C1=CC2C=CC3=C(C=CC4=C(C5=CC=CCC5)N=CCC43)C2C=C1.
What is the InChIKey of 8-tert-butyl-1-cyclohexa-1,3-dien-1-yl-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline?
The InChIKey is IMFAYNNIAQDSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N/c1-27(2,3)20-10-12-21-19(17-20)9-11-23-22(21)13-14-25-24(23)15-16-28-26(25)18-7-5-4-6-8-18/h4-5,7,9-14,16-17,19,21,24H,6,8,15H2,1-3H3.
What are the key properties of 8-tert-butyl-1-cyclohexa-1,3-dien-1-yl-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline?
8-tert-butyl-1-cyclohexa-1,3-dien-1-yl-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline has a molecular weight of 367.54 g/mol, XLogP of 6.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-1-cyclohexa-1,3-dien-1-yl-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline is sourced from PubChem (CID 123837691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).