11-tert-butylbenzo[b][1]benzazepine;1-tert-butyl-4,5,6,7-tetrahydroindole;9-propan-2-ylcarbazole;1-propan-2-ylpyrrole

C52H64N4 — CID 159805960

IUPAC11-tert-butylbenzo[b][1]benzazepine;1-tert-butyl-4,5,6,7-tetrahydroindole;9-propan-2-ylcarbazole;1-propan-2-ylpyrrole
SMILESCC(C)(C)N1c2ccccc2C=Cc2ccccc21.CC(C)(C)n1ccc2c1CCCC2.CC(C)n1c2ccccc2c2ccccc21.CC(C)n1cccc1
InChIInChI=1S/C18H19N.C15H15N.C12H19N.C7H11N/c1-18(2,3)19-16-10-6-4-8-14(16)12-13-15-9-5-7-11-17(15)19;1-11(2)16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16;1-12(2,3)13-9-8-10-6-4-5-7-11(10)13;1-7(2)8-5-3-4-6-8/h4-13H,1-3H3;3-11H,1-2H3;8-9H,4-7H2,1-3H3;3-7H,1-2H3
InChIKeyNKJZCGZGEGDRSF-UHFFFAOYSA-N
MW745.11 g/mol
LogP14.67
Rot. Bonds2

About 11-tert-butylbenzo[b][1]benzazepine;1-tert-butyl-4,5,6,7-tetrahydroindole;9-propan-2-ylcarbazole;1-propan-2-ylpyrrole

11-tert-butylbenzo[b][1]benzazepine;1-tert-butyl-4,5,6,7-tetrahydroindole;9-propan-2-ylcarbazole;1-propan-2-ylpyrrole (PubChem CID 159805960) has the molecular formula C52H64N4 and a molecular weight of 745.11 g/mol. Its IUPAC name is 11-tert-butylbenzo[b][1]benzazepine;1-tert-butyl-4,5,6,7-tetrahydroindole;9-propan-2-ylcarbazole;1-propan-2-ylpyrrole.

Molecular Properties

Compound Name11-tert-butylbenzo[b][1]benzazepine;1-tert-butyl-4,5,6,7-tetrahydroindole;9-propan-2-ylcarbazole;1-propan-2-ylpyrrole
PubChem CID159805960
Molecular FormulaC52H64N4
Molecular Weight745.11 g/mol
Exact Mass744.51
IUPAC Name11-tert-butylbenzo[b][1]benzazepine;1-tert-butyl-4,5,6,7-tetrahydroindole;9-propan-2-ylcarbazole;1-propan-2-ylpyrrole
SMILESCC(C)(C)N1c2ccccc2C=Cc2ccccc21.CC(C)(C)n1ccc2c1CCCC2.CC(C)n1c2ccccc2c2ccccc21.CC(C)n1cccc1
InChIInChI=1S/C18H19N.C15H15N.C12H19N.C7H11N/c1-18(2,3)19-16-10-6-4-8-14(16)12-13-15-9-5-7-11-17(15)19;1-11(2)16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16;1-12(2,3)13-9-8-10-6-4-5-7-11(10)13;1-7(2)8-5-3-4-6-8/h4-13H,1-3H3;3-11H,1-2H3;8-9H,4-7H2,1-3H3;3-7H,1-2H3
InChIKeyNKJZCGZGEGDRSF-UHFFFAOYSA-N
XLogP14.67
TPSA18.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.11
LogP ≤ 514.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-tert-butylbenzo[b][1]benzazepine;1-tert-butyl-4,5,6,7-tetrahydroindole;9-propan-2-ylcarbazole;1-propan-2-ylpyrrole?
The IUPAC name of 11-tert-butylbenzo[b][1]benzazepine;1-tert-butyl-4,5,6,7-tetrahydroindole;9-propan-2-ylcarbazole;1-propan-2-ylpyrrole (CID 159805960) is 11-tert-butylbenzo[b][1]benzazepine;1-tert-butyl-4,5,6,7-tetrahydroindole;9-propan-2-ylcarbazole;1-propan-2-ylpyrrole.
What is the SMILES notation for 11-tert-butylbenzo[b][1]benzazepine;1-tert-butyl-4,5,6,7-tetrahydroindole;9-propan-2-ylcarbazole;1-propan-2-ylpyrrole?
The canonical SMILES for 11-tert-butylbenzo[b][1]benzazepine;1-tert-butyl-4,5,6,7-tetrahydroindole;9-propan-2-ylcarbazole;1-propan-2-ylpyrrole is CC(C)(C)N1c2ccccc2C=Cc2ccccc21.CC(C)(C)n1ccc2c1CCCC2.CC(C)n1c2ccccc2c2ccccc21.CC(C)n1cccc1.
What is the InChIKey of 11-tert-butylbenzo[b][1]benzazepine;1-tert-butyl-4,5,6,7-tetrahydroindole;9-propan-2-ylcarbazole;1-propan-2-ylpyrrole?
The InChIKey is NKJZCGZGEGDRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N.C15H15N.C12H19N.C7H11N/c1-18(2,3)19-16-10-6-4-8-14(16)12-13-15-9-5-7-11-17(15)19;1-11(2)16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16;1-12(2,3)13-9-8-10-6-4-5-7-11(10)13;1-7(2)8-5-3-4-6-8/h4-13H,1-3H3;3-11H,1-2H3;8-9H,4-7H2,1-3H3;3-7H,1-2H3.
What are the key properties of 11-tert-butylbenzo[b][1]benzazepine;1-tert-butyl-4,5,6,7-tetrahydroindole;9-propan-2-ylcarbazole;1-propan-2-ylpyrrole?
11-tert-butylbenzo[b][1]benzazepine;1-tert-butyl-4,5,6,7-tetrahydroindole;9-propan-2-ylcarbazole;1-propan-2-ylpyrrole has a molecular weight of 745.11 g/mol, XLogP of 14.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butylbenzo[b][1]benzazepine;1-tert-butyl-4,5,6,7-tetrahydroindole;9-propan-2-ylcarbazole;1-propan-2-ylpyrrole is sourced from PubChem (CID 159805960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).