9-[2-[(1S,4S)-1-bicyclo[2.2.1]hept-2-enyl]ethyl]-3,6-ditert-butylcarbazole

C29H37N — CID 141242976

IUPAC9-[2-[(1S,4S)-1-bicyclo[2.2.1]hept-2-enyl]ethyl]-3,6-ditert-butylcarbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2CC[C@]12C=C[C@@H](CC1)C2
InChIInChI=1S/C29H37N/c1-27(2,3)21-7-9-25-23(17-21)24-18-22(28(4,5)6)8-10-26(24)30(25)16-15-29-13-11-20(19-29)12-14-29/h7-11,13,17-18,20H,12,14-16,19H2,1-6H3/t20-,29-/m0/s1
InChIKeyXFQBVZWKQMOUJL-WRONEBCDSA-N
MW399.62 g/mol
LogP8.14
Rot. Bonds3

About 9-[2-[(1S,4S)-1-bicyclo[2.2.1]hept-2-enyl]ethyl]-3,6-ditert-butylcarbazole

9-[2-[(1S,4S)-1-bicyclo[2.2.1]hept-2-enyl]ethyl]-3,6-ditert-butylcarbazole (PubChem CID 141242976) has the molecular formula C29H37N and a molecular weight of 399.62 g/mol. Its IUPAC name is 9-[2-[(1S,4S)-1-bicyclo[2.2.1]hept-2-enyl]ethyl]-3,6-ditert-butylcarbazole.

Molecular Properties

Compound Name9-[2-[(1S,4S)-1-bicyclo[2.2.1]hept-2-enyl]ethyl]-3,6-ditert-butylcarbazole
PubChem CID141242976
Molecular FormulaC29H37N
Molecular Weight399.62 g/mol
Exact Mass399.29
IUPAC Name9-[2-[(1S,4S)-1-bicyclo[2.2.1]hept-2-enyl]ethyl]-3,6-ditert-butylcarbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2CC[C@]12C=C[C@@H](CC1)C2
InChIInChI=1S/C29H37N/c1-27(2,3)21-7-9-25-23(17-21)24-18-22(28(4,5)6)8-10-26(24)30(25)16-15-29-13-11-20(19-29)12-14-29/h7-11,13,17-18,20H,12,14-16,19H2,1-6H3/t20-,29-/m0/s1
InChIKeyXFQBVZWKQMOUJL-WRONEBCDSA-N
XLogP8.14
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,6-ditert-butyl-9-heptylcarbazole
CID 146635987
3,6-ditert-butyl-9-hexylcarbazole
CID 146671988
1-(3-ethylpent-4-enyl)bicyclo[2.2.1]hept-2-ene
CID 174974063
9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-tert-butyl-6-prop-1-en-2-ylcarbazole
CID 89007581
3-tert-butyl-6,9-diethylcarbazole
CID 143233690
5-tert-butyl-1-methyl-3-piperidin-4-ylindole
CID 58080359
7,24-ditert-butyl-11,20-diethyl-11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5(10),6,8,13,15,17,19(27),21(26),22,24-tridecaene
CID 177432992
3-bromo-5-tert-butyl-1-methyl-2-piperidin-4-ylindole
CID 84646915
5-tert-butyl-1,3-dimethylindole
CID 82491537
2,5-ditert-butyl-1,3-dimethylindole
CID 59882822
2,6,9-tritert-butylcarbazole
CID 177113514
5-tert-butyl-3-chloro-1-methylindazole
CID 169058983

Frequently Asked Questions

What is the IUPAC name of 9-[2-[(1S,4S)-1-bicyclo[2.2.1]hept-2-enyl]ethyl]-3,6-ditert-butylcarbazole?
The IUPAC name of 9-[2-[(1S,4S)-1-bicyclo[2.2.1]hept-2-enyl]ethyl]-3,6-ditert-butylcarbazole (CID 141242976) is 9-[2-[(1S,4S)-1-bicyclo[2.2.1]hept-2-enyl]ethyl]-3,6-ditert-butylcarbazole.
What is the SMILES notation for 9-[2-[(1S,4S)-1-bicyclo[2.2.1]hept-2-enyl]ethyl]-3,6-ditert-butylcarbazole?
The canonical SMILES for 9-[2-[(1S,4S)-1-bicyclo[2.2.1]hept-2-enyl]ethyl]-3,6-ditert-butylcarbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2CC[C@]12C=C[C@@H](CC1)C2.
What is the InChIKey of 9-[2-[(1S,4S)-1-bicyclo[2.2.1]hept-2-enyl]ethyl]-3,6-ditert-butylcarbazole?
The InChIKey is XFQBVZWKQMOUJL-WRONEBCDSA-N. The full InChI is InChI=1S/C29H37N/c1-27(2,3)21-7-9-25-23(17-21)24-18-22(28(4,5)6)8-10-26(24)30(25)16-15-29-13-11-20(19-29)12-14-29/h7-11,13,17-18,20H,12,14-16,19H2,1-6H3/t20-,29-/m0/s1.
What are the key properties of 9-[2-[(1S,4S)-1-bicyclo[2.2.1]hept-2-enyl]ethyl]-3,6-ditert-butylcarbazole?
9-[2-[(1S,4S)-1-bicyclo[2.2.1]hept-2-enyl]ethyl]-3,6-ditert-butylcarbazole has a molecular weight of 399.62 g/mol, XLogP of 8.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[(1S,4S)-1-bicyclo[2.2.1]hept-2-enyl]ethyl]-3,6-ditert-butylcarbazole is sourced from PubChem (CID 141242976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).