9-butyl-7-[5-[4-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]-1,3,5-triazin-2-yl]thiophen-2-yl]-N,N-diphenylcarbazol-2-amine

C67H55N7S2 — CID 177426353

IUPAC9-butyl-7-[5-[4-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]-1,3,5-triazin-2-yl]thiophen-2-yl]-N,N-diphenylcarbazol-2-amine
SMILESCCCCn1c2cc(-c3ccc(-c4ncnc(-c5ccc(-c6ccc7c8ccc(N(c9ccccc9)c9ccccc9)cc8n(CCCC)c7c6)s5)n4)s3)ccc2c2ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C67H55N7S2/c1-3-5-39-71-58-41-46(27-31-54(58)56-33-29-52(43-60(56)71)73(48-19-11-7-12-20-48)49-21-13-8-14-22-49)62-35-37-64(75-62)66-68-45-69-67(70-66)65-38-36-63(76-65)47-28-32-55-57-34-30-53(44-61(57)72(40-6-4-2)59(55)42-47)74(50-23-15-9-16-24-50)51-25-17-10-18-26-51/h7-38,41-45H,3-6,39-40H2,1-2H3
InChIKeyLLTWSURFJBFFHM-UHFFFAOYSA-N
MW1022.36 g/mol
LogP19.42
Rot. Bonds16

About 9-butyl-7-[5-[4-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]-1,3,5-triazin-2-yl]thiophen-2-yl]-N,N-diphenylcarbazol-2-amine

9-butyl-7-[5-[4-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]-1,3,5-triazin-2-yl]thiophen-2-yl]-N,N-diphenylcarbazol-2-amine (PubChem CID 177426353) has the molecular formula C67H55N7S2 and a molecular weight of 1022.36 g/mol. Its IUPAC name is 9-butyl-7-[5-[4-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]-1,3,5-triazin-2-yl]thiophen-2-yl]-N,N-diphenylcarbazol-2-amine.

Molecular Properties

Compound Name9-butyl-7-[5-[4-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]-1,3,5-triazin-2-yl]thiophen-2-yl]-N,N-diphenylcarbazol-2-amine
PubChem CID177426353
Molecular FormulaC67H55N7S2
Molecular Weight1022.36 g/mol
Exact Mass1021.40
IUPAC Name9-butyl-7-[5-[4-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]-1,3,5-triazin-2-yl]thiophen-2-yl]-N,N-diphenylcarbazol-2-amine
SMILESCCCCn1c2cc(-c3ccc(-c4ncnc(-c5ccc(-c6ccc7c8ccc(N(c9ccccc9)c9ccccc9)cc8n(CCCC)c7c6)s5)n4)s3)ccc2c2ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C67H55N7S2/c1-3-5-39-71-58-41-46(27-31-54(58)56-33-29-52(43-60(56)71)73(48-19-11-7-12-20-48)49-21-13-8-14-22-49)62-35-37-64(75-62)66-68-45-69-67(70-66)65-38-36-63(76-65)47-28-32-55-57-34-30-53(44-61(57)72(40-6-4-2)59(55)42-47)74(50-23-15-9-16-24-50)51-25-17-10-18-26-51/h7-38,41-45H,3-6,39-40H2,1-2H3
InChIKeyLLTWSURFJBFFHM-UHFFFAOYSA-N
XLogP19.42
TPSA55.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001022.36
LogP ≤ 519.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 9-butyl-7-[5-[4-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]-1,3,5-triazin-2-yl]thiophen-2-yl]-N,N-diphenylcarbazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-7-[5-[4-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]-1,3,5-triazin-2-yl]thiophen-2-yl]-N,N-diphenylcarbazol-2-amine?
The IUPAC name of 9-butyl-7-[5-[4-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]-1,3,5-triazin-2-yl]thiophen-2-yl]-N,N-diphenylcarbazol-2-amine (CID 177426353) is 9-butyl-7-[5-[4-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]-1,3,5-triazin-2-yl]thiophen-2-yl]-N,N-diphenylcarbazol-2-amine.
What is the SMILES notation for 9-butyl-7-[5-[4-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]-1,3,5-triazin-2-yl]thiophen-2-yl]-N,N-diphenylcarbazol-2-amine?
The canonical SMILES for 9-butyl-7-[5-[4-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]-1,3,5-triazin-2-yl]thiophen-2-yl]-N,N-diphenylcarbazol-2-amine is CCCCn1c2cc(-c3ccc(-c4ncnc(-c5ccc(-c6ccc7c8ccc(N(c9ccccc9)c9ccccc9)cc8n(CCCC)c7c6)s5)n4)s3)ccc2c2ccc(N(c3ccccc3)c3ccccc3)cc21.
What is the InChIKey of 9-butyl-7-[5-[4-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]-1,3,5-triazin-2-yl]thiophen-2-yl]-N,N-diphenylcarbazol-2-amine?
The InChIKey is LLTWSURFJBFFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H55N7S2/c1-3-5-39-71-58-41-46(27-31-54(58)56-33-29-52(43-60(56)71)73(48-19-11-7-12-20-48)49-21-13-8-14-22-49)62-35-37-64(75-62)66-68-45-69-67(70-66)65-38-36-63(76-65)47-28-32-55-57-34-30-53(44-61(57)72(40-6-4-2)59(55)42-47)74(50-23-15-9-16-24-50)51-25-17-10-18-26-51/h7-38,41-45H,3-6,39-40H2,1-2H3.
What are the key properties of 9-butyl-7-[5-[4-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]-1,3,5-triazin-2-yl]thiophen-2-yl]-N,N-diphenylcarbazol-2-amine?
9-butyl-7-[5-[4-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]-1,3,5-triazin-2-yl]thiophen-2-yl]-N,N-diphenylcarbazol-2-amine has a molecular weight of 1022.36 g/mol, XLogP of 19.42, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-7-[5-[4-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]-1,3,5-triazin-2-yl]thiophen-2-yl]-N,N-diphenylcarbazol-2-amine is sourced from PubChem (CID 177426353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).