N-[3-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine

C67H42N2S — CID 118086604

IUPACN-[3-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
SMILESC1=CC=C(C=C1)C2=CC=C(C=C2)N(C3=CC4=C(C=C3)C5=CC=CC=C5C46C7=CC=CC=C7C8=CC=CC=C68)C9=CC=CC(=C9)C1=CC2=C(C=C1)N(C1=CC=CC=C12)C1=C2C3=CC=CC=C3SC2=CC=C1
InChIInChI=1S/C67H42N2S/c1-2-16-43(17-3-1)44-32-35-47(36-33-44)68(49-37-38-53-52-22-6-11-27-59(52)67(60(53)42-49)57-25-9-4-20-50(57)51-21-5-10-26-58(51)67)48-19-14-18-45(40-48)46-34-39-62-56(41-46)54-23-7-12-28-61(54)69(62)63-29-15-31-65-66(63)55-24-8-13-30-64(55)70-65/h1-42H
InChIKeyJQCVTKBDSBIOGB-UHFFFAOYSA-N
MW907.10 g/mol
LogP18.30
Rot. Bonds6

About N-[3-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine

N-[3-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine (PubChem CID 118086604) has the molecular formula C67H42N2S and a molecular weight of 907.10 g/mol. Its IUPAC name is N-[3-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine.

Molecular Properties

Compound NameN-[3-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
PubChem CID118086604
Molecular FormulaC67H42N2S
Molecular Weight907.10 g/mol
Exact Mass906.31
IUPAC NameN-[3-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
SMILESC1=CC=C(C=C1)C2=CC=C(C=C2)N(C3=CC4=C(C=C3)C5=CC=CC=C5C46C7=CC=CC=C7C8=CC=CC=C68)C9=CC=CC(=C9)C1=CC2=C(C=C1)N(C1=CC=CC=C12)C1=C2C3=CC=CC=C3SC2=CC=C1
InChIInChI=1S/C67H42N2S/c1-2-16-43(17-3-1)44-32-35-47(36-33-44)68(49-37-38-53-52-22-6-11-27-59(52)67(60(53)42-49)57-25-9-4-20-50(57)51-21-5-10-26-58(51)67)48-19-14-18-45(40-48)46-34-39-62-56(41-46)54-23-7-12-28-61(54)69(62)63-29-15-31-65-66(63)55-24-8-13-30-64(55)70-65/h1-42H
InChIKeyJQCVTKBDSBIOGB-UHFFFAOYSA-N
XLogP18.30
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms70
Complexity1760

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.10
LogP ≤ 518.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine?
The IUPAC name of N-[3-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine (CID 118086604) is N-[3-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine.
What is the SMILES notation for N-[3-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine?
The canonical SMILES for N-[3-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine is C1=CC=C(C=C1)C2=CC=C(C=C2)N(C3=CC4=C(C=C3)C5=CC=CC=C5C46C7=CC=CC=C7C8=CC=CC=C68)C9=CC=CC(=C9)C1=CC2=C(C=C1)N(C1=CC=CC=C12)C1=C2C3=CC=CC=C3SC2=CC=C1.
What is the InChIKey of N-[3-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine?
The InChIKey is JQCVTKBDSBIOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H42N2S/c1-2-16-43(17-3-1)44-32-35-47(36-33-44)68(49-37-38-53-52-22-6-11-27-59(52)67(60(53)42-49)57-25-9-4-20-50(57)51-21-5-10-26-58(51)67)48-19-14-18-45(40-48)46-34-39-62-56(41-46)54-23-7-12-28-61(54)69(62)63-29-15-31-65-66(63)55-24-8-13-30-64(55)70-65/h1-42H.
What are the key properties of N-[3-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine?
N-[3-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine has a molecular weight of 907.10 g/mol, XLogP of 18.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine is sourced from PubChem (CID 118086604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).