2-[4-[3-[(9,9-dimethylfluoren-4-yl)-pyridin-2-ylamino]phenyl]-1,3-benzothiazol-2-yl]phenol

C39H29N3OS — CID 140902821

IUPAC2-[4-[3-[(9,9-dimethylfluoren-4-yl)-pyridin-2-ylamino]phenyl]-1,3-benzothiazol-2-yl]phenol
SMILESCC1(C)c2ccccc2-c2c(N(c3cccc(-c4cccc5sc(-c6ccccc6O)nc45)c3)c3ccccn3)cccc21
InChIInChI=1S/C39H29N3OS/c1-39(2)30-17-5-3-14-28(30)36-31(39)18-11-19-32(36)42(35-22-7-8-23-40-35)26-13-9-12-25(24-26)27-16-10-21-34-37(27)41-38(44-34)29-15-4-6-20-33(29)43/h3-24,43H,1-2H3
InChIKeyDWEXKNCQIIRLMJ-UHFFFAOYSA-N
MW587.75 g/mol
LogP10.51
Rot. Bonds5

About 2-[4-[3-[(9,9-dimethylfluoren-4-yl)-pyridin-2-ylamino]phenyl]-1,3-benzothiazol-2-yl]phenol

2-[4-[3-[(9,9-dimethylfluoren-4-yl)-pyridin-2-ylamino]phenyl]-1,3-benzothiazol-2-yl]phenol (PubChem CID 140902821) has the molecular formula C39H29N3OS and a molecular weight of 587.75 g/mol. Its IUPAC name is 2-[4-[3-[(9,9-dimethylfluoren-4-yl)-pyridin-2-ylamino]phenyl]-1,3-benzothiazol-2-yl]phenol.

Molecular Properties

Compound Name2-[4-[3-[(9,9-dimethylfluoren-4-yl)-pyridin-2-ylamino]phenyl]-1,3-benzothiazol-2-yl]phenol
PubChem CID140902821
Molecular FormulaC39H29N3OS
Molecular Weight587.75 g/mol
Exact Mass587.20
IUPAC Name2-[4-[3-[(9,9-dimethylfluoren-4-yl)-pyridin-2-ylamino]phenyl]-1,3-benzothiazol-2-yl]phenol
SMILESCC1(C)c2ccccc2-c2c(N(c3cccc(-c4cccc5sc(-c6ccccc6O)nc45)c3)c3ccccn3)cccc21
InChIInChI=1S/C39H29N3OS/c1-39(2)30-17-5-3-14-28(30)36-31(39)18-11-19-32(36)42(35-22-7-8-23-40-35)26-13-9-12-25(24-26)27-16-10-21-34-37(27)41-38(44-34)29-15-4-6-20-33(29)43/h3-24,43H,1-2H3
InChIKeyDWEXKNCQIIRLMJ-UHFFFAOYSA-N
XLogP10.51
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.75
LogP ≤ 510.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(9,9-dimethylfluoren-4-yl)phenyl]-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 168790008
9,9-dimethyl-N-naphthalen-2-yl-N-[3-(3-phenylphenyl)phenyl]fluoren-4-amine
CID 169019857
9,9-dimethyl-N-(3-phenylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]fluoren-4-amine
CID 168789021
9,9-dimethyl-N,N-bis[3-(4-naphthalen-2-ylphenyl)phenyl]fluoren-4-amine
CID 169020071
N-(9,9-dimethylfluoren-4-yl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170043081
2-[4-[3-[N-(5,6,7,8-tetrahydroisoquinolin-1-yl)anilino]phenyl]-1,3-benzothiazol-2-yl]phenol
CID 140902900
N-[3-(9,9-dimethylfluoren-4-yl)phenyl]-3-phenyl-2-(2-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 168788466
9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-4-amine
CID 170043087
9,9-dimethyl-N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-[3-(2-phenylphenyl)phenyl]fluoren-4-amine
CID 169020176
N-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
CID 170043602
N-(9,9-dimethylfluoren-2-yl)-N-(9,9-dimethylfluoren-4-yl)-6-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)pyridin-2-amine
CID 169060781
9,9-dimethyl-N-[2-(4-naphthalen-2-ylphenyl)phenyl]-N-[3-(4-naphthalen-2-ylphenyl)phenyl]fluoren-4-amine
CID 169019931

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(9,9-dimethylfluoren-4-yl)-pyridin-2-ylamino]phenyl]-1,3-benzothiazol-2-yl]phenol?
The IUPAC name of 2-[4-[3-[(9,9-dimethylfluoren-4-yl)-pyridin-2-ylamino]phenyl]-1,3-benzothiazol-2-yl]phenol (CID 140902821) is 2-[4-[3-[(9,9-dimethylfluoren-4-yl)-pyridin-2-ylamino]phenyl]-1,3-benzothiazol-2-yl]phenol.
What is the SMILES notation for 2-[4-[3-[(9,9-dimethylfluoren-4-yl)-pyridin-2-ylamino]phenyl]-1,3-benzothiazol-2-yl]phenol?
The canonical SMILES for 2-[4-[3-[(9,9-dimethylfluoren-4-yl)-pyridin-2-ylamino]phenyl]-1,3-benzothiazol-2-yl]phenol is CC1(C)c2ccccc2-c2c(N(c3cccc(-c4cccc5sc(-c6ccccc6O)nc45)c3)c3ccccn3)cccc21.
What is the InChIKey of 2-[4-[3-[(9,9-dimethylfluoren-4-yl)-pyridin-2-ylamino]phenyl]-1,3-benzothiazol-2-yl]phenol?
The InChIKey is DWEXKNCQIIRLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N3OS/c1-39(2)30-17-5-3-14-28(30)36-31(39)18-11-19-32(36)42(35-22-7-8-23-40-35)26-13-9-12-25(24-26)27-16-10-21-34-37(27)41-38(44-34)29-15-4-6-20-33(29)43/h3-24,43H,1-2H3.
What are the key properties of 2-[4-[3-[(9,9-dimethylfluoren-4-yl)-pyridin-2-ylamino]phenyl]-1,3-benzothiazol-2-yl]phenol?
2-[4-[3-[(9,9-dimethylfluoren-4-yl)-pyridin-2-ylamino]phenyl]-1,3-benzothiazol-2-yl]phenol has a molecular weight of 587.75 g/mol, XLogP of 10.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(9,9-dimethylfluoren-4-yl)-pyridin-2-ylamino]phenyl]-1,3-benzothiazol-2-yl]phenol is sourced from PubChem (CID 140902821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).