3'-butyl-8,8-diethylspiro[7,9-diazatricyclo[7.7.0.02,6]hexadeca-4,6-diene-3,9'-fluorene]

C34H44N2 — CID 123670761

IUPAC3'-butyl-8,8-diethylspiro[7,9-diazatricyclo[7.7.0.02,6]hexadeca-4,6-diene-3,9'-fluorene]
SMILESCCCCc1ccc2c(c1)-c1ccccc1C21C=CC2=NC(CC)(CC)N3CCCCCCCC3C21
InChIInChI=1S/C34H44N2/c1-4-7-15-25-19-20-29-27(24-25)26-16-12-13-17-28(26)34(29)22-21-30-32(34)31-18-11-9-8-10-14-23-36(31)33(5-2,6-3)35-30/h12-13,16-17,19-22,24,31-32H,4-11,14-15,18,23H2,1-3H3
InChIKeyMCMSOWJENVIZAM-UHFFFAOYSA-N
MW480.74 g/mol
LogP8.48
Rot. Bonds5

About 3'-butyl-8,8-diethylspiro[7,9-diazatricyclo[7.7.0.02,6]hexadeca-4,6-diene-3,9'-fluorene]

3'-butyl-8,8-diethylspiro[7,9-diazatricyclo[7.7.0.02,6]hexadeca-4,6-diene-3,9'-fluorene] (PubChem CID 123670761) has the molecular formula C34H44N2 and a molecular weight of 480.74 g/mol. Its IUPAC name is 3'-butyl-8,8-diethylspiro[7,9-diazatricyclo[7.7.0.02,6]hexadeca-4,6-diene-3,9'-fluorene].

Molecular Properties

Compound Name3'-butyl-8,8-diethylspiro[7,9-diazatricyclo[7.7.0.02,6]hexadeca-4,6-diene-3,9'-fluorene]
PubChem CID123670761
Molecular FormulaC34H44N2
Molecular Weight480.74 g/mol
Exact Mass480.35
IUPAC Name3'-butyl-8,8-diethylspiro[7,9-diazatricyclo[7.7.0.02,6]hexadeca-4,6-diene-3,9'-fluorene]
SMILESCCCCc1ccc2c(c1)-c1ccccc1C21C=CC2=NC(CC)(CC)N3CCCCCCCC3C21
InChIInChI=1S/C34H44N2/c1-4-7-15-25-19-20-29-27(24-25)26-16-12-13-17-28(26)34(29)22-21-30-32(34)31-18-11-9-8-10-14-23-36(31)33(5-2,6-3)35-30/h12-13,16-17,19-22,24,31-32H,4-11,14-15,18,23H2,1-3H3
InChIKeyMCMSOWJENVIZAM-UHFFFAOYSA-N
XLogP8.48
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.74
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3'-butyl-8,8-diethylspiro[7,9-diazatricyclo[7.7.0.02,6]hexadeca-4,6-diene-3,9'-fluorene] with MolForge

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Related Compounds

3-[(2Z)-2-[(2E,4E,6E)-7-[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-3a,4,5,6,7,7a-hexahydroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1H-inden-1-yl]propyl-trimethylazanium
CID 160509905
1-N,2-N,3-trimethyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)cyclohexa-3,5-diene-1,2-diimine
CID 20779707
6-[9-[6-[di(propan-2-yl)amino]hexyl]-2-[(E)-2-(4-methylphenyl)ethenyl]-7-[(E)-prop-1-enyl]fluoren-9-yl]hexyl-trimethylazanium
CID 88980706
6-[2-[7-[2-(2,3-dihydropyridin-2-yl)ethenyl]-9,9-diethyl-4b,8a-dihydrofluoren-2-yl]ethyl]-1-methyl-2H-pyridine
CID 90887816
6-[2-[2-(4-Tert-butylphenyl)ethenyl]-7-(3,3-dimethylbut-1-enyl)-9-[6-[di(propan-2-yl)amino]hexyl]fluoren-9-yl]hexyl-trimethylazanium
CID 90928757
7-(1,4a-Dimethyl-2,3,4,8a-tetrahydroquinolin-3-yl)-3-[1-[7-[2-[7-(2,3,4,4a,5,6,7,8-octahydroquinolin-3-yl)-2,3,7,8-tetrahydroquinolin-3-yl]ethenyl]-9,9-diethyl-4a,9a-dihydrofluoren-2-yl]propan-2-yl]-4a,8a-dihydroquinoline
CID 91483345
2,7-dimethyl-9,9-dioctylfluorene;1-N,2-N,3,6-tetramethylcyclohexa-3,5-diene-1,2-diimine
CID 91600710
1-N,2-N-dimethyl-3-(2-methylbutan-2-yl)-6-[7-(2-methylbutan-2-yl)-9,9-dioctylfluoren-2-yl]cyclohexa-3,5-diene-1,2-diimine
CID 129212582
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CID 132094355
4-tert-butyl-7-(7-tert-butyl-9H-fluoren-2-yl)-2,2-dipropylbenzimidazole
CID 143949436
N-[2-[5-[9-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-2,3-dihydropyridin-2-yl)-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-2-ethylphenyl]cyclohexa-1,5-dien-1-yl]-9,9-dimethyl-2,3,4b,8a-tetrahydrofluoren-3-amine
CID 146658692
2,7-ditert-butyl-9-(2-cyclopentylpropan-2-yl)-3,4,4a,9-tetrahydro-2H-indeno[2,1-b]pyridine
CID 155402969

Frequently Asked Questions

What is the IUPAC name of 3'-butyl-8,8-diethylspiro[7,9-diazatricyclo[7.7.0.02,6]hexadeca-4,6-diene-3,9'-fluorene]?
The IUPAC name of 3'-butyl-8,8-diethylspiro[7,9-diazatricyclo[7.7.0.02,6]hexadeca-4,6-diene-3,9'-fluorene] (CID 123670761) is 3'-butyl-8,8-diethylspiro[7,9-diazatricyclo[7.7.0.02,6]hexadeca-4,6-diene-3,9'-fluorene].
What is the SMILES notation for 3'-butyl-8,8-diethylspiro[7,9-diazatricyclo[7.7.0.02,6]hexadeca-4,6-diene-3,9'-fluorene]?
The canonical SMILES for 3'-butyl-8,8-diethylspiro[7,9-diazatricyclo[7.7.0.02,6]hexadeca-4,6-diene-3,9'-fluorene] is CCCCc1ccc2c(c1)-c1ccccc1C21C=CC2=NC(CC)(CC)N3CCCCCCCC3C21.
What is the InChIKey of 3'-butyl-8,8-diethylspiro[7,9-diazatricyclo[7.7.0.02,6]hexadeca-4,6-diene-3,9'-fluorene]?
The InChIKey is MCMSOWJENVIZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2/c1-4-7-15-25-19-20-29-27(24-25)26-16-12-13-17-28(26)34(29)22-21-30-32(34)31-18-11-9-8-10-14-23-36(31)33(5-2,6-3)35-30/h12-13,16-17,19-22,24,31-32H,4-11,14-15,18,23H2,1-3H3.
What are the key properties of 3'-butyl-8,8-diethylspiro[7,9-diazatricyclo[7.7.0.02,6]hexadeca-4,6-diene-3,9'-fluorene]?
3'-butyl-8,8-diethylspiro[7,9-diazatricyclo[7.7.0.02,6]hexadeca-4,6-diene-3,9'-fluorene] has a molecular weight of 480.74 g/mol, XLogP of 8.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-butyl-8,8-diethylspiro[7,9-diazatricyclo[7.7.0.02,6]hexadeca-4,6-diene-3,9'-fluorene] is sourced from PubChem (CID 123670761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).