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N-(2-tert-butyl-4-phenylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-amine

C43H37NS — CID 176781221

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(2-tert-butyl-4-phenylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-amine
SMILESCC(C)(C)c1cc(-c2ccccc2)ccc1N(c1ccc2c(c1)-c1ccccc1C2(C)C)c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C43H37NS/c1-42(2,3)38-25-29(28-13-7-6-8-14-28)19-23-39(38)44(31-21-24-41-35(27-31)33-16-10-12-18-40(33)45-41)30-20-22-37-34(26-30)32-15-9-11-17-36(32)43(37,4)5/h6-27H,1-5H3
InChIKeyVLPXDMYDDRXKFL-UHFFFAOYSA-N
MW599.84 g/mol
LogP12.80
Rot. Bonds4

About N-(2-tert-butyl-4-phenylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-amine

N-(2-tert-butyl-4-phenylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-amine (PubChem CID 176781221) has the molecular formula C43H37NS and a molecular weight of 599.84 g/mol. Its IUPAC name is N-(2-tert-butyl-4-phenylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-(2-tert-butyl-4-phenylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-amine
PubChem CID176781221
Molecular FormulaC43H37NS
Molecular Weight599.84 g/mol
Exact Mass599.26
IUPAC NameN-(2-tert-butyl-4-phenylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-amine
SMILESCC(C)(C)c1cc(-c2ccccc2)ccc1N(c1ccc2c(c1)-c1ccccc1C2(C)C)c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C43H37NS/c1-42(2,3)38-25-29(28-13-7-6-8-14-28)19-23-39(38)44(31-21-24-41-35(27-31)33-16-10-12-18-40(33)45-41)30-20-22-37-34(26-30)32-15-9-11-17-36(32)43(37,4)5/h6-27H,1-5H3
InChIKeyVLPXDMYDDRXKFL-UHFFFAOYSA-N
XLogP12.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.84
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-4-phenylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-amine?
The IUPAC name of N-(2-tert-butyl-4-phenylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-amine (CID 176781221) is N-(2-tert-butyl-4-phenylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-amine.
What is the SMILES notation for N-(2-tert-butyl-4-phenylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-amine?
The canonical SMILES for N-(2-tert-butyl-4-phenylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-amine is CC(C)(C)c1cc(-c2ccccc2)ccc1N(c1ccc2c(c1)-c1ccccc1C2(C)C)c1ccc2sc3ccccc3c2c1.
What is the InChIKey of N-(2-tert-butyl-4-phenylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-amine?
The InChIKey is VLPXDMYDDRXKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37NS/c1-42(2,3)38-25-29(28-13-7-6-8-14-28)19-23-39(38)44(31-21-24-41-35(27-31)33-16-10-12-18-40(33)45-41)30-20-22-37-34(26-30)32-15-9-11-17-36(32)43(37,4)5/h6-27H,1-5H3.
What are the key properties of N-(2-tert-butyl-4-phenylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-amine?
N-(2-tert-butyl-4-phenylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-amine has a molecular weight of 599.84 g/mol, XLogP of 12.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-4-phenylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-amine is sourced from PubChem (CID 176781221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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