3-N,6-N-diphenyl-6-N-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]-3-N-(5-phenylthiophen-2-yl)-9-[4-(N-(5-phenylthiophen-2-yl)anilino)phenyl]carbazole-3,6-diamine

C68H52N4S2 — CID 163651471

IUPAC3-N,6-N-diphenyl-6-N-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]-3-N-(5-phenylthiophen-2-yl)-9-[4-(N-(5-phenylthiophen-2-yl)anilino)phenyl]carbazole-3,6-diamine
SMILESC/C(=C\C=C(/C)N(c1ccccc1)c1ccc2c(c1)c1cc(N(c3ccccc3)c3ccc(-c4ccccc4)s3)ccc1n2-c1ccc(N(c2ccccc2)c2ccc(-c3ccccc3)s2)cc1)c1ccccc1
InChIInChI=1S/C68H52N4S2/c1-49(51-21-9-3-10-22-51)33-34-50(2)69(54-27-15-6-16-28-54)59-39-41-63-61(47-59)62-48-60(71(56-31-19-8-20-32-56)68-46-44-66(74-68)53-25-13-5-14-26-53)40-42-64(62)72(63)58-37-35-57(36-38-58)70(55-29-17-7-18-30-55)67-45-43-65(73-67)52-23-11-4-12-24-52/h3-48H,1-2H3/b49-33+,50-34+
InChIKeyIMPMCYWCXFTTBT-KWAQGTMGSA-N
MW989.33 g/mol
LogP20.33
Rot. Bonds14

About 3-N,6-N-diphenyl-6-N-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]-3-N-(5-phenylthiophen-2-yl)-9-[4-(N-(5-phenylthiophen-2-yl)anilino)phenyl]carbazole-3,6-diamine

3-N,6-N-diphenyl-6-N-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]-3-N-(5-phenylthiophen-2-yl)-9-[4-(N-(5-phenylthiophen-2-yl)anilino)phenyl]carbazole-3,6-diamine (PubChem CID 163651471) has the molecular formula C68H52N4S2 and a molecular weight of 989.33 g/mol. Its IUPAC name is 3-N,6-N-diphenyl-6-N-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]-3-N-(5-phenylthiophen-2-yl)-9-[4-(N-(5-phenylthiophen-2-yl)anilino)phenyl]carbazole-3,6-diamine.

Molecular Properties

Compound Name3-N,6-N-diphenyl-6-N-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]-3-N-(5-phenylthiophen-2-yl)-9-[4-(N-(5-phenylthiophen-2-yl)anilino)phenyl]carbazole-3,6-diamine
PubChem CID163651471
Molecular FormulaC68H52N4S2
Molecular Weight989.33 g/mol
Exact Mass988.36
IUPAC Name3-N,6-N-diphenyl-6-N-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]-3-N-(5-phenylthiophen-2-yl)-9-[4-(N-(5-phenylthiophen-2-yl)anilino)phenyl]carbazole-3,6-diamine
SMILESC/C(=C\C=C(/C)N(c1ccccc1)c1ccc2c(c1)c1cc(N(c3ccccc3)c3ccc(-c4ccccc4)s3)ccc1n2-c1ccc(N(c2ccccc2)c2ccc(-c3ccccc3)s2)cc1)c1ccccc1
InChIInChI=1S/C68H52N4S2/c1-49(51-21-9-3-10-22-51)33-34-50(2)69(54-27-15-6-16-28-54)59-39-41-63-61(47-59)62-48-60(71(56-31-19-8-20-32-56)68-46-44-66(74-68)53-25-13-5-14-26-53)40-42-64(62)72(63)58-37-35-57(36-38-58)70(55-29-17-7-18-30-55)67-45-43-65(73-67)52-23-11-4-12-24-52/h3-48H,1-2H3/b49-33+,50-34+
InChIKeyIMPMCYWCXFTTBT-KWAQGTMGSA-N
XLogP20.33
TPSA14.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.33
LogP ≤ 520.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-N,6-N-diphenyl-6-N-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]-3-N-(5-phenylthiophen-2-yl)-9-[4-(N-(5-phenylthiophen-2-yl)anilino)phenyl]carbazole-3,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N,6-N-diphenyl-6-N-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]-3-N-(5-phenylthiophen-2-yl)-9-[4-(N-(5-phenylthiophen-2-yl)anilino)phenyl]carbazole-3,6-diamine?
The IUPAC name of 3-N,6-N-diphenyl-6-N-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]-3-N-(5-phenylthiophen-2-yl)-9-[4-(N-(5-phenylthiophen-2-yl)anilino)phenyl]carbazole-3,6-diamine (CID 163651471) is 3-N,6-N-diphenyl-6-N-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]-3-N-(5-phenylthiophen-2-yl)-9-[4-(N-(5-phenylthiophen-2-yl)anilino)phenyl]carbazole-3,6-diamine.
What is the SMILES notation for 3-N,6-N-diphenyl-6-N-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]-3-N-(5-phenylthiophen-2-yl)-9-[4-(N-(5-phenylthiophen-2-yl)anilino)phenyl]carbazole-3,6-diamine?
The canonical SMILES for 3-N,6-N-diphenyl-6-N-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]-3-N-(5-phenylthiophen-2-yl)-9-[4-(N-(5-phenylthiophen-2-yl)anilino)phenyl]carbazole-3,6-diamine is C/C(=C\C=C(/C)N(c1ccccc1)c1ccc2c(c1)c1cc(N(c3ccccc3)c3ccc(-c4ccccc4)s3)ccc1n2-c1ccc(N(c2ccccc2)c2ccc(-c3ccccc3)s2)cc1)c1ccccc1.
What is the InChIKey of 3-N,6-N-diphenyl-6-N-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]-3-N-(5-phenylthiophen-2-yl)-9-[4-(N-(5-phenylthiophen-2-yl)anilino)phenyl]carbazole-3,6-diamine?
The InChIKey is IMPMCYWCXFTTBT-KWAQGTMGSA-N. The full InChI is InChI=1S/C68H52N4S2/c1-49(51-21-9-3-10-22-51)33-34-50(2)69(54-27-15-6-16-28-54)59-39-41-63-61(47-59)62-48-60(71(56-31-19-8-20-32-56)68-46-44-66(74-68)53-25-13-5-14-26-53)40-42-64(62)72(63)58-37-35-57(36-38-58)70(55-29-17-7-18-30-55)67-45-43-65(73-67)52-23-11-4-12-24-52/h3-48H,1-2H3/b49-33+,50-34+.
What are the key properties of 3-N,6-N-diphenyl-6-N-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]-3-N-(5-phenylthiophen-2-yl)-9-[4-(N-(5-phenylthiophen-2-yl)anilino)phenyl]carbazole-3,6-diamine?
3-N,6-N-diphenyl-6-N-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]-3-N-(5-phenylthiophen-2-yl)-9-[4-(N-(5-phenylthiophen-2-yl)anilino)phenyl]carbazole-3,6-diamine has a molecular weight of 989.33 g/mol, XLogP of 20.33, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,6-N-diphenyl-6-N-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]-3-N-(5-phenylthiophen-2-yl)-9-[4-(N-(5-phenylthiophen-2-yl)anilino)phenyl]carbazole-3,6-diamine is sourced from PubChem (CID 163651471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).