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

C67H42N2S — CID 118086603

IUPACN-[2-[2-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]phenyl]-N-phenyl-9,9'-spirobi[fluorene]-2-amine
SMILESC1=CC=C(C=C1)N(C2=CC3=C(C=C2)C4=CC=CC=C4C35C6=CC=CC=C6C7=CC=CC=C57)C8=CC=CC=C8C9=CC=CC=C9C1=CC2=C(C=C1)N(C1=CC=CC=C12)C1=CC=CC2=C1SC1=CC=CC=C21
InChIInChI=1S/C67H42N2S/c1-2-19-44(20-3-1)68(45-38-39-51-50-25-8-14-32-59(50)67(60(51)42-45)57-30-12-6-23-48(57)49-24-7-13-31-58(49)67)61-33-15-9-26-52(61)47-22-5-4-21-46(47)43-37-40-63-56(41-43)53-27-10-16-34-62(53)69(63)64-35-18-29-55-54-28-11-17-36-65(54)70-66(55)64/h1-42H
InChIKeyCYIYIVMFRHZDGW-UHFFFAOYSA-N
MW907.10 g/mol
LogP18.30
Rot. Bonds6

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

N-[2-[2-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]phenyl]-N-phenyl-9,9'-spirobi[fluorene]-2-amine (PubChem CID 118086603) has the molecular formula C67H42N2S and a molecular weight of 907.10 g/mol. Its IUPAC name is N-[2-[2-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]phenyl]-N-phenyl-9,9'-spirobi[fluorene]-2-amine.

Molecular Properties

Compound NameN-[2-[2-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]phenyl]-N-phenyl-9,9'-spirobi[fluorene]-2-amine
PubChem CID118086603
Molecular FormulaC67H42N2S
Molecular Weight907.10 g/mol
Exact Mass906.31
IUPAC NameN-[2-[2-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]phenyl]-N-phenyl-9,9'-spirobi[fluorene]-2-amine
SMILESC1=CC=C(C=C1)N(C2=CC3=C(C=C2)C4=CC=CC=C4C35C6=CC=CC=C6C7=CC=CC=C57)C8=CC=CC=C8C9=CC=CC=C9C1=CC2=C(C=C1)N(C1=CC=CC=C12)C1=CC=CC2=C1SC1=CC=CC=C21
InChIInChI=1S/C67H42N2S/c1-2-19-44(20-3-1)68(45-38-39-51-50-25-8-14-32-59(50)67(60(51)42-45)57-30-12-6-23-48(57)49-24-7-13-31-58(49)67)61-33-15-9-26-52(61)47-22-5-4-21-46(47)43-37-40-63-56(41-43)53-27-10-16-34-62(53)69(63)64-35-18-29-55-54-28-11-17-36-65(54)70-66(55)64/h1-42H
InChIKeyCYIYIVMFRHZDGW-UHFFFAOYSA-N
XLogP18.30
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms70
Complexity1770

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-[2-[2-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]phenyl]-N-phenyl-9,9'-spirobi[fluorene]-2-amine?
The IUPAC name of N-[2-[2-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]phenyl]-N-phenyl-9,9'-spirobi[fluorene]-2-amine (CID 118086603) is N-[2-[2-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]phenyl]-N-phenyl-9,9'-spirobi[fluorene]-2-amine.
What is the SMILES notation for N-[2-[2-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]phenyl]-N-phenyl-9,9'-spirobi[fluorene]-2-amine?
The canonical SMILES for N-[2-[2-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]phenyl]-N-phenyl-9,9'-spirobi[fluorene]-2-amine is C1=CC=C(C=C1)N(C2=CC3=C(C=C2)C4=CC=CC=C4C35C6=CC=CC=C6C7=CC=CC=C57)C8=CC=CC=C8C9=CC=CC=C9C1=CC2=C(C=C1)N(C1=CC=CC=C12)C1=CC=CC2=C1SC1=CC=CC=C21.
What is the InChIKey of N-[2-[2-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]phenyl]-N-phenyl-9,9'-spirobi[fluorene]-2-amine?
The InChIKey is CYIYIVMFRHZDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H42N2S/c1-2-19-44(20-3-1)68(45-38-39-51-50-25-8-14-32-59(50)67(60(51)42-45)57-30-12-6-23-48(57)49-24-7-13-31-58(49)67)61-33-15-9-26-52(61)47-22-5-4-21-46(47)43-37-40-63-56(41-43)53-27-10-16-34-62(53)69(63)64-35-18-29-55-54-28-11-17-36-65(54)70-66(55)64/h1-42H.
What are the key properties of N-[2-[2-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]phenyl]-N-phenyl-9,9'-spirobi[fluorene]-2-amine?
N-[2-[2-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]phenyl]-N-phenyl-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-[2-[2-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]phenyl]-N-phenyl-9,9'-spirobi[fluorene]-2-amine is sourced from PubChem (CID 118086603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).