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

C43H37NS — CID 176781221

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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Related Compounds

N-(2-tert-butyl-4-phenylphenyl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-3-amine
CID 176781141
N-(2-tert-butyl-4-phenylphenyl)-N-(4-dibenzothiophen-3-ylphenyl)-9,9-dimethylfluoren-2-amine
CID 176781079
N-[2-tert-butyl-4-(8-phenyldibenzothiophen-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 176781264
N-[2-tert-butyl-4-(6-phenyldibenzothiophen-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 176781127
N-(2-tert-butyl-4-phenylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 176781171
7-N-[8-(N-(9,9-dimethylfluoren-3-yl)-4-phenylanilino)dibenzothiophen-3-yl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N-(4-phenylphenyl)-7-N-[8-(N-(4-phenylphenyl)anilino)dibenzothiophen-3-yl]dibenzothiophene-2,7-diamine
CID 157158501
N-(1-dibenzothiophen-2-ylnaphthalen-2-yl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-3-amine
CID 156522503
N-[4-(7-tert-butyl-9,9-dimethylfluoren-3-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-4-phenylaniline
CID 156827507
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 121323471
3-N-dibenzothiophen-2-yl-3-N-(9,9-dimethylfluoren-3-yl)-1-N-[3-(9-phenylfluoren-9-yl)phenyl]-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 155096827
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3-phenylaniline
CID 168839480
7-N-dibenzothiophen-2-yl-2-N,2-N,7-N,9-tetraphenyldibenzothiophene-2,7-diamine;7-N-(9,9-dimethylfluoren-2-yl)-2-N,2-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-(9,9-dimethylfluoren-3-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 158900066

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).