N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[3-(2-fluorocarbazol-9-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-3'-amine

C59H41FN2S — CID 169073611

IUPACN-(4-dibenzothiophen-4-ylphenyl)-N-[4-[3-(2-fluorocarbazol-9-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-3'-amine
SMILESFc1ccc2c3ccccc3n(-c3cccc(-c4ccc(N(c5ccc(-c6cccc7c6sc6ccccc67)cc5)c5ccc6c(c5)-c5ccccc5C65CCCC5)cc4)c3)c2c1
InChIInChI=1S/C59H41FN2S/c60-41-25-31-49-48-14-2-5-19-55(48)62(56(49)36-41)44-12-9-11-40(35-44)38-21-26-42(27-22-38)61(45-30-32-54-52(37-45)47-13-1-4-18-53(47)59(54)33-7-8-34-59)43-28-23-39(24-29-43)46-16-10-17-51-50-15-3-6-20-57(50)63-58(46)51/h1-6,9-32,35-37H,7-8,33-34H2
InChIKeyMRCFUAXBZNYXJC-UHFFFAOYSA-N
MW829.06 g/mol
LogP16.93
Rot. Bonds6

About N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[3-(2-fluorocarbazol-9-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-3'-amine

N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[3-(2-fluorocarbazol-9-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-3'-amine (PubChem CID 169073611) has the molecular formula C59H41FN2S and a molecular weight of 829.06 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[3-(2-fluorocarbazol-9-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-3'-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-4-ylphenyl)-N-[4-[3-(2-fluorocarbazol-9-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-3'-amine
PubChem CID169073611
Molecular FormulaC59H41FN2S
Molecular Weight829.06 g/mol
Exact Mass828.30
IUPAC NameN-(4-dibenzothiophen-4-ylphenyl)-N-[4-[3-(2-fluorocarbazol-9-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-3'-amine
SMILESFc1ccc2c3ccccc3n(-c3cccc(-c4ccc(N(c5ccc(-c6cccc7c6sc6ccccc67)cc5)c5ccc6c(c5)-c5ccccc5C65CCCC5)cc4)c3)c2c1
InChIInChI=1S/C59H41FN2S/c60-41-25-31-49-48-14-2-5-19-55(48)62(56(49)36-41)44-12-9-11-40(35-44)38-21-26-42(27-22-38)61(45-30-32-54-52(37-45)47-13-1-4-18-53(47)59(54)33-7-8-34-59)43-28-23-39(24-29-43)46-16-10-17-51-50-15-3-6-20-57(50)63-58(46)51/h1-6,9-32,35-37H,7-8,33-34H2
InChIKeyMRCFUAXBZNYXJC-UHFFFAOYSA-N
XLogP16.93
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.06
LogP ≤ 516.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[3-(2-fluorocarbazol-9-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-3'-amine?
The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[3-(2-fluorocarbazol-9-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-3'-amine (CID 169073611) is N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[3-(2-fluorocarbazol-9-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-3'-amine.
What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[3-(2-fluorocarbazol-9-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-3'-amine?
The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[3-(2-fluorocarbazol-9-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-3'-amine is Fc1ccc2c3ccccc3n(-c3cccc(-c4ccc(N(c5ccc(-c6cccc7c6sc6ccccc67)cc5)c5ccc6c(c5)-c5ccccc5C65CCCC5)cc4)c3)c2c1.
What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[3-(2-fluorocarbazol-9-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-3'-amine?
The InChIKey is MRCFUAXBZNYXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H41FN2S/c60-41-25-31-49-48-14-2-5-19-55(48)62(56(49)36-41)44-12-9-11-40(35-44)38-21-26-42(27-22-38)61(45-30-32-54-52(37-45)47-13-1-4-18-53(47)59(54)33-7-8-34-59)43-28-23-39(24-29-43)46-16-10-17-51-50-15-3-6-20-57(50)63-58(46)51/h1-6,9-32,35-37H,7-8,33-34H2.
What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[3-(2-fluorocarbazol-9-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-3'-amine?
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[3-(2-fluorocarbazol-9-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-3'-amine has a molecular weight of 829.06 g/mol, XLogP of 16.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[3-(2-fluorocarbazol-9-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-3'-amine is sourced from PubChem (CID 169073611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).