9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-tert-butyl-6-prop-1-en-2-ylcarbazole

C30H37N — CID 89007581

IUPAC9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-tert-butyl-6-prop-1-en-2-ylcarbazole
SMILESC=C(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2CCCCC1CC2C=CC1C2
InChIInChI=1S/C30H37N/c1-20(2)22-11-13-28-26(18-22)27-19-25(30(3,4)5)12-14-29(27)31(28)15-7-6-8-23-16-21-9-10-24(23)17-21/h9-14,18-19,21,23-24H,1,6-8,15-17H2,2-5H3
InChIKeyIAYMPDJHIPNUKY-UHFFFAOYSA-N
MW411.63 g/mol
LogP8.51
Rot. Bonds6

About 9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-tert-butyl-6-prop-1-en-2-ylcarbazole

9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-tert-butyl-6-prop-1-en-2-ylcarbazole (PubChem CID 89007581) has the molecular formula C30H37N and a molecular weight of 411.63 g/mol. Its IUPAC name is 9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-tert-butyl-6-prop-1-en-2-ylcarbazole.

Molecular Properties

Compound Name9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-tert-butyl-6-prop-1-en-2-ylcarbazole
PubChem CID89007581
Molecular FormulaC30H37N
Molecular Weight411.63 g/mol
Exact Mass411.29
IUPAC Name9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-tert-butyl-6-prop-1-en-2-ylcarbazole
SMILESC=C(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2CCCCC1CC2C=CC1C2
InChIInChI=1S/C30H37N/c1-20(2)22-11-13-28-26(18-22)27-19-25(30(3,4)5)12-14-29(27)31(28)15-7-6-8-23-16-21-9-10-24(23)17-21/h9-14,18-19,21,23-24H,1,6-8,15-17H2,2-5H3
InChIKeyIAYMPDJHIPNUKY-UHFFFAOYSA-N
XLogP8.51
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-tert-butyl-6-prop-1-en-2-ylcarbazole?
The IUPAC name of 9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-tert-butyl-6-prop-1-en-2-ylcarbazole (CID 89007581) is 9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-tert-butyl-6-prop-1-en-2-ylcarbazole.
What is the SMILES notation for 9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-tert-butyl-6-prop-1-en-2-ylcarbazole?
The canonical SMILES for 9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-tert-butyl-6-prop-1-en-2-ylcarbazole is C=C(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2CCCCC1CC2C=CC1C2.
What is the InChIKey of 9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-tert-butyl-6-prop-1-en-2-ylcarbazole?
The InChIKey is IAYMPDJHIPNUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N/c1-20(2)22-11-13-28-26(18-22)27-19-25(30(3,4)5)12-14-29(27)31(28)15-7-6-8-23-16-21-9-10-24(23)17-21/h9-14,18-19,21,23-24H,1,6-8,15-17H2,2-5H3.
What are the key properties of 9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-tert-butyl-6-prop-1-en-2-ylcarbazole?
9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-tert-butyl-6-prop-1-en-2-ylcarbazole has a molecular weight of 411.63 g/mol, XLogP of 8.51, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3-tert-butyl-6-prop-1-en-2-ylcarbazole is sourced from PubChem (CID 89007581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).