9-butyl-7-[5-[6-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]pyrazin-2-yl]thiophen-2-yl]-N,N-diphenylcarbazol-2-amine

C68H56N6S2 — CID 102360093

IUPAC9-butyl-7-[5-[6-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]pyrazin-2-yl]thiophen-2-yl]-N,N-diphenylcarbazol-2-amine
SMILESCCCCn1c2cc(-c3ccc(-c4cncc(-c5ccc(-c6ccc7c8ccc(N(c9ccccc9)c9ccccc9)cc8n(CCCC)c7c6)s5)n4)s3)ccc2c2ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C68H56N6S2/c1-3-5-39-71-61-41-47(27-31-55(61)57-33-29-53(43-63(57)71)73(49-19-11-7-12-20-49)50-21-13-8-14-22-50)65-35-37-67(75-65)59-45-69-46-60(70-59)68-38-36-66(76-68)48-28-32-56-58-34-30-54(44-64(58)72(40-6-4-2)62(56)42-48)74(51-23-15-9-16-24-51)52-25-17-10-18-26-52/h7-38,41-46H,3-6,39-40H2,1-2H3
InChIKeyOEGYHVVROMKYAZ-UHFFFAOYSA-N
MW1021.37 g/mol
LogP20.02
Rot. Bonds16

About 9-butyl-7-[5-[6-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]pyrazin-2-yl]thiophen-2-yl]-N,N-diphenylcarbazol-2-amine

9-butyl-7-[5-[6-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]pyrazin-2-yl]thiophen-2-yl]-N,N-diphenylcarbazol-2-amine (PubChem CID 102360093) has the molecular formula C68H56N6S2 and a molecular weight of 1021.37 g/mol. Its IUPAC name is 9-butyl-7-[5-[6-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]pyrazin-2-yl]thiophen-2-yl]-N,N-diphenylcarbazol-2-amine.

Molecular Properties

Compound Name9-butyl-7-[5-[6-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]pyrazin-2-yl]thiophen-2-yl]-N,N-diphenylcarbazol-2-amine
PubChem CID102360093
Molecular FormulaC68H56N6S2
Molecular Weight1021.37 g/mol
Exact Mass1020.40
IUPAC Name9-butyl-7-[5-[6-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]pyrazin-2-yl]thiophen-2-yl]-N,N-diphenylcarbazol-2-amine
SMILESCCCCn1c2cc(-c3ccc(-c4cncc(-c5ccc(-c6ccc7c8ccc(N(c9ccccc9)c9ccccc9)cc8n(CCCC)c7c6)s5)n4)s3)ccc2c2ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C68H56N6S2/c1-3-5-39-71-61-41-47(27-31-55(61)57-33-29-53(43-63(57)71)73(49-19-11-7-12-20-49)50-21-13-8-14-22-50)65-35-37-67(75-65)59-45-69-46-60(70-59)68-38-36-66(76-68)48-28-32-56-58-34-30-54(44-64(58)72(40-6-4-2)62(56)42-48)74(51-23-15-9-16-24-51)52-25-17-10-18-26-52/h7-38,41-46H,3-6,39-40H2,1-2H3
InChIKeyOEGYHVVROMKYAZ-UHFFFAOYSA-N
XLogP20.02
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.37
LogP ≤ 520.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 9-butyl-7-[5-[6-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]pyrazin-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-[6-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]pyrazin-2-yl]thiophen-2-yl]-N,N-diphenylcarbazol-2-amine?
The IUPAC name of 9-butyl-7-[5-[6-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]pyrazin-2-yl]thiophen-2-yl]-N,N-diphenylcarbazol-2-amine (CID 102360093) is 9-butyl-7-[5-[6-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]pyrazin-2-yl]thiophen-2-yl]-N,N-diphenylcarbazol-2-amine.
What is the SMILES notation for 9-butyl-7-[5-[6-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]pyrazin-2-yl]thiophen-2-yl]-N,N-diphenylcarbazol-2-amine?
The canonical SMILES for 9-butyl-7-[5-[6-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]pyrazin-2-yl]thiophen-2-yl]-N,N-diphenylcarbazol-2-amine is CCCCn1c2cc(-c3ccc(-c4cncc(-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-[6-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]pyrazin-2-yl]thiophen-2-yl]-N,N-diphenylcarbazol-2-amine?
The InChIKey is OEGYHVVROMKYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H56N6S2/c1-3-5-39-71-61-41-47(27-31-55(61)57-33-29-53(43-63(57)71)73(49-19-11-7-12-20-49)50-21-13-8-14-22-50)65-35-37-67(75-65)59-45-69-46-60(70-59)68-38-36-66(76-68)48-28-32-56-58-34-30-54(44-64(58)72(40-6-4-2)62(56)42-48)74(51-23-15-9-16-24-51)52-25-17-10-18-26-52/h7-38,41-46H,3-6,39-40H2,1-2H3.
What are the key properties of 9-butyl-7-[5-[6-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]pyrazin-2-yl]thiophen-2-yl]-N,N-diphenylcarbazol-2-amine?
9-butyl-7-[5-[6-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]pyrazin-2-yl]thiophen-2-yl]-N,N-diphenylcarbazol-2-amine has a molecular weight of 1021.37 g/mol, XLogP of 20.02, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-7-[5-[6-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]pyrazin-2-yl]thiophen-2-yl]-N,N-diphenylcarbazol-2-amine is sourced from PubChem (CID 102360093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).