7-(1,3-benzothiazol-2-yl)-N-[7-(1,3-benzothiazol-2-yl)-9,9-diethyl-1-(4-methoxyphenyl)fluoren-2-yl]-9,9-diethyl-1-(4-methoxyphenyl)fluoren-2-amine

C62H53N3O2S2 — CID 87199195

IUPAC7-(1,3-benzothiazol-2-yl)-N-[7-(1,3-benzothiazol-2-yl)-9,9-diethyl-1-(4-methoxyphenyl)fluoren-2-yl]-9,9-diethyl-1-(4-methoxyphenyl)fluoren-2-amine
SMILESCCC1(CC)c2cc(-c3nc4ccccc4s3)ccc2-c2ccc(Nc3ccc4c(c3-c3ccc(OC)cc3)C(CC)(CC)c3cc(-c5nc6ccccc6s5)ccc3-4)c(-c3ccc(OC)cc3)c21
InChIInChI=1S/C62H53N3O2S2/c1-7-61(8-2)47-35-39(59-64-49-15-11-13-17-53(49)68-59)23-29-43(47)45-31-33-51(55(57(45)61)37-19-25-41(66-5)26-20-37)63-52-34-32-46-44-30-24-40(60-65-50-16-12-14-18-54(50)69-60)36-48(44)62(9-3,10-4)58(46)56(52)38-21-27-42(67-6)28-22-38/h11-36,63H,7-10H2,1-6H3
InChIKeyMRSFPGBAHBSSKK-UHFFFAOYSA-N
MW936.26 g/mol
LogP17.51
Rot. Bonds12

About 7-(1,3-benzothiazol-2-yl)-N-[7-(1,3-benzothiazol-2-yl)-9,9-diethyl-1-(4-methoxyphenyl)fluoren-2-yl]-9,9-diethyl-1-(4-methoxyphenyl)fluoren-2-amine

7-(1,3-benzothiazol-2-yl)-N-[7-(1,3-benzothiazol-2-yl)-9,9-diethyl-1-(4-methoxyphenyl)fluoren-2-yl]-9,9-diethyl-1-(4-methoxyphenyl)fluoren-2-amine (PubChem CID 87199195) has the molecular formula C62H53N3O2S2 and a molecular weight of 936.26 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-2-yl)-N-[7-(1,3-benzothiazol-2-yl)-9,9-diethyl-1-(4-methoxyphenyl)fluoren-2-yl]-9,9-diethyl-1-(4-methoxyphenyl)fluoren-2-amine.

Molecular Properties

Compound Name7-(1,3-benzothiazol-2-yl)-N-[7-(1,3-benzothiazol-2-yl)-9,9-diethyl-1-(4-methoxyphenyl)fluoren-2-yl]-9,9-diethyl-1-(4-methoxyphenyl)fluoren-2-amine
PubChem CID87199195
Molecular FormulaC62H53N3O2S2
Molecular Weight936.26 g/mol
Exact Mass935.36
IUPAC Name7-(1,3-benzothiazol-2-yl)-N-[7-(1,3-benzothiazol-2-yl)-9,9-diethyl-1-(4-methoxyphenyl)fluoren-2-yl]-9,9-diethyl-1-(4-methoxyphenyl)fluoren-2-amine
SMILESCCC1(CC)c2cc(-c3nc4ccccc4s3)ccc2-c2ccc(Nc3ccc4c(c3-c3ccc(OC)cc3)C(CC)(CC)c3cc(-c5nc6ccccc6s5)ccc3-4)c(-c3ccc(OC)cc3)c21
InChIInChI=1S/C62H53N3O2S2/c1-7-61(8-2)47-35-39(59-64-49-15-11-13-17-53(49)68-59)23-29-43(47)45-31-33-51(55(57(45)61)37-19-25-41(66-5)26-20-37)63-52-34-32-46-44-30-24-40(60-65-50-16-12-14-18-54(50)69-60)36-48(44)62(9-3,10-4)58(46)56(52)38-21-27-42(67-6)28-22-38/h11-36,63H,7-10H2,1-6H3
InChIKeyMRSFPGBAHBSSKK-UHFFFAOYSA-N
XLogP17.51
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.26
LogP ≤ 517.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-(1,3-benzothiazol-2-yl)-N-[7-(1,3-benzothiazol-2-yl)-9,9-diethyl-1-(4-methoxyphenyl)fluoren-2-yl]-9,9-diethyl-1-(4-methoxyphenyl)fluoren-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzothiazol-2-yl)-N-[7-(1,3-benzothiazol-2-yl)-9,9-diethyl-1-(4-methoxyphenyl)fluoren-2-yl]-9,9-diethyl-1-(4-methoxyphenyl)fluoren-2-amine?
The IUPAC name of 7-(1,3-benzothiazol-2-yl)-N-[7-(1,3-benzothiazol-2-yl)-9,9-diethyl-1-(4-methoxyphenyl)fluoren-2-yl]-9,9-diethyl-1-(4-methoxyphenyl)fluoren-2-amine (CID 87199195) is 7-(1,3-benzothiazol-2-yl)-N-[7-(1,3-benzothiazol-2-yl)-9,9-diethyl-1-(4-methoxyphenyl)fluoren-2-yl]-9,9-diethyl-1-(4-methoxyphenyl)fluoren-2-amine.
What is the SMILES notation for 7-(1,3-benzothiazol-2-yl)-N-[7-(1,3-benzothiazol-2-yl)-9,9-diethyl-1-(4-methoxyphenyl)fluoren-2-yl]-9,9-diethyl-1-(4-methoxyphenyl)fluoren-2-amine?
The canonical SMILES for 7-(1,3-benzothiazol-2-yl)-N-[7-(1,3-benzothiazol-2-yl)-9,9-diethyl-1-(4-methoxyphenyl)fluoren-2-yl]-9,9-diethyl-1-(4-methoxyphenyl)fluoren-2-amine is CCC1(CC)c2cc(-c3nc4ccccc4s3)ccc2-c2ccc(Nc3ccc4c(c3-c3ccc(OC)cc3)C(CC)(CC)c3cc(-c5nc6ccccc6s5)ccc3-4)c(-c3ccc(OC)cc3)c21.
What is the InChIKey of 7-(1,3-benzothiazol-2-yl)-N-[7-(1,3-benzothiazol-2-yl)-9,9-diethyl-1-(4-methoxyphenyl)fluoren-2-yl]-9,9-diethyl-1-(4-methoxyphenyl)fluoren-2-amine?
The InChIKey is MRSFPGBAHBSSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H53N3O2S2/c1-7-61(8-2)47-35-39(59-64-49-15-11-13-17-53(49)68-59)23-29-43(47)45-31-33-51(55(57(45)61)37-19-25-41(66-5)26-20-37)63-52-34-32-46-44-30-24-40(60-65-50-16-12-14-18-54(50)69-60)36-48(44)62(9-3,10-4)58(46)56(52)38-21-27-42(67-6)28-22-38/h11-36,63H,7-10H2,1-6H3.
What are the key properties of 7-(1,3-benzothiazol-2-yl)-N-[7-(1,3-benzothiazol-2-yl)-9,9-diethyl-1-(4-methoxyphenyl)fluoren-2-yl]-9,9-diethyl-1-(4-methoxyphenyl)fluoren-2-amine?
7-(1,3-benzothiazol-2-yl)-N-[7-(1,3-benzothiazol-2-yl)-9,9-diethyl-1-(4-methoxyphenyl)fluoren-2-yl]-9,9-diethyl-1-(4-methoxyphenyl)fluoren-2-amine has a molecular weight of 936.26 g/mol, XLogP of 17.51, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzothiazol-2-yl)-N-[7-(1,3-benzothiazol-2-yl)-9,9-diethyl-1-(4-methoxyphenyl)fluoren-2-yl]-9,9-diethyl-1-(4-methoxyphenyl)fluoren-2-amine is sourced from PubChem (CID 87199195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).