1-butyl-2-(3,6-ditert-butylcarbazol-9-yl)-N-naphthalen-1-ylbenzimidazol-4-amine

C41H44N4 — CID 164912118

IUPAC1-butyl-2-(3,6-ditert-butylcarbazol-9-yl)-N-naphthalen-1-ylbenzimidazol-4-amine
SMILESCCCCn1c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)nc2c(Nc3cccc4ccccc34)cccc21
InChIInChI=1S/C41H44N4/c1-8-9-24-44-37-19-13-18-34(42-33-17-12-15-27-14-10-11-16-30(27)33)38(37)43-39(44)45-35-22-20-28(40(2,3)4)25-31(35)32-26-29(41(5,6)7)21-23-36(32)45/h10-23,25-26,42H,8-9,24H2,1-7H3
InChIKeyREBBBLMHQYPOGB-UHFFFAOYSA-N
MW592.83 g/mol
LogP11.43
Rot. Bonds6

About 1-butyl-2-(3,6-ditert-butylcarbazol-9-yl)-N-naphthalen-1-ylbenzimidazol-4-amine

1-butyl-2-(3,6-ditert-butylcarbazol-9-yl)-N-naphthalen-1-ylbenzimidazol-4-amine (PubChem CID 164912118) has the molecular formula C41H44N4 and a molecular weight of 592.83 g/mol. Its IUPAC name is 1-butyl-2-(3,6-ditert-butylcarbazol-9-yl)-N-naphthalen-1-ylbenzimidazol-4-amine.

Molecular Properties

Compound Name1-butyl-2-(3,6-ditert-butylcarbazol-9-yl)-N-naphthalen-1-ylbenzimidazol-4-amine
PubChem CID164912118
Molecular FormulaC41H44N4
Molecular Weight592.83 g/mol
Exact Mass592.36
IUPAC Name1-butyl-2-(3,6-ditert-butylcarbazol-9-yl)-N-naphthalen-1-ylbenzimidazol-4-amine
SMILESCCCCn1c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)nc2c(Nc3cccc4ccccc34)cccc21
InChIInChI=1S/C41H44N4/c1-8-9-24-44-37-19-13-18-34(42-33-17-12-15-27-14-10-11-16-30(27)33)38(37)43-39(44)45-35-22-20-28(40(2,3)4)25-31(35)32-26-29(41(5,6)7)21-23-36(32)45/h10-23,25-26,42H,8-9,24H2,1-7H3
InChIKeyREBBBLMHQYPOGB-UHFFFAOYSA-N
XLogP11.43
TPSA34.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.83
LogP ≤ 511.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-(3,6-ditert-butylcarbazol-9-yl)-N-naphthalen-1-ylbenzimidazol-4-amine?
The IUPAC name of 1-butyl-2-(3,6-ditert-butylcarbazol-9-yl)-N-naphthalen-1-ylbenzimidazol-4-amine (CID 164912118) is 1-butyl-2-(3,6-ditert-butylcarbazol-9-yl)-N-naphthalen-1-ylbenzimidazol-4-amine.
What is the SMILES notation for 1-butyl-2-(3,6-ditert-butylcarbazol-9-yl)-N-naphthalen-1-ylbenzimidazol-4-amine?
The canonical SMILES for 1-butyl-2-(3,6-ditert-butylcarbazol-9-yl)-N-naphthalen-1-ylbenzimidazol-4-amine is CCCCn1c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)nc2c(Nc3cccc4ccccc34)cccc21.
What is the InChIKey of 1-butyl-2-(3,6-ditert-butylcarbazol-9-yl)-N-naphthalen-1-ylbenzimidazol-4-amine?
The InChIKey is REBBBLMHQYPOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N4/c1-8-9-24-44-37-19-13-18-34(42-33-17-12-15-27-14-10-11-16-30(27)33)38(37)43-39(44)45-35-22-20-28(40(2,3)4)25-31(35)32-26-29(41(5,6)7)21-23-36(32)45/h10-23,25-26,42H,8-9,24H2,1-7H3.
What are the key properties of 1-butyl-2-(3,6-ditert-butylcarbazol-9-yl)-N-naphthalen-1-ylbenzimidazol-4-amine?
1-butyl-2-(3,6-ditert-butylcarbazol-9-yl)-N-naphthalen-1-ylbenzimidazol-4-amine has a molecular weight of 592.83 g/mol, XLogP of 11.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(3,6-ditert-butylcarbazol-9-yl)-N-naphthalen-1-ylbenzimidazol-4-amine is sourced from PubChem (CID 164912118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).