2-N,7-N-bis[4-(2-decyltetradecoxy)phenyl]-2-N,7-N-bis(4-methoxyphenyl)-9H-carbazole-2,7-diamine

C86H127N3O4 — CID 142729374

IUPAC2-N,7-N-bis[4-(2-decyltetradecoxy)phenyl]-2-N,7-N-bis(4-methoxyphenyl)-9H-carbazole-2,7-diamine
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)[nH]c2cc(N(c4ccc(OC)cc4)c4ccc(OCC(CCCCCCCCCC)CCCCCCCCCCCC)cc4)ccc23)cc1
InChIInChI=1S/C86H127N3O4/c1-7-11-15-19-23-27-29-33-37-41-45-71(43-39-35-31-25-21-17-13-9-3)69-92-81-61-51-75(52-62-81)88(73-47-57-79(90-5)58-48-73)77-55-65-83-84-66-56-78(68-86(84)87-85(83)67-77)89(74-49-59-80(91-6)60-50-74)76-53-63-82(64-54-76)93-70-72(44-40-36-32-26-22-18-14-10-4)46-42-38-34-30-28-24-20-16-12-8-2/h47-68,71-72,87H,7-46,69-70H2,1-6H3
InChIKeyPJWYVBIEOZTPJC-UHFFFAOYSA-N
MW1266.98 g/mol
LogP27.95
Rot. Bonds54

About 2-N,7-N-bis[4-(2-decyltetradecoxy)phenyl]-2-N,7-N-bis(4-methoxyphenyl)-9H-carbazole-2,7-diamine

2-N,7-N-bis[4-(2-decyltetradecoxy)phenyl]-2-N,7-N-bis(4-methoxyphenyl)-9H-carbazole-2,7-diamine (PubChem CID 142729374) has the molecular formula C86H127N3O4 and a molecular weight of 1266.98 g/mol. Its IUPAC name is 2-N,7-N-bis[4-(2-decyltetradecoxy)phenyl]-2-N,7-N-bis(4-methoxyphenyl)-9H-carbazole-2,7-diamine.

Molecular Properties

Compound Name2-N,7-N-bis[4-(2-decyltetradecoxy)phenyl]-2-N,7-N-bis(4-methoxyphenyl)-9H-carbazole-2,7-diamine
PubChem CID142729374
Molecular FormulaC86H127N3O4
Molecular Weight1266.98 g/mol
Exact Mass1265.98
IUPAC Name2-N,7-N-bis[4-(2-decyltetradecoxy)phenyl]-2-N,7-N-bis(4-methoxyphenyl)-9H-carbazole-2,7-diamine
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)[nH]c2cc(N(c4ccc(OC)cc4)c4ccc(OCC(CCCCCCCCCC)CCCCCCCCCCCC)cc4)ccc23)cc1
InChIInChI=1S/C86H127N3O4/c1-7-11-15-19-23-27-29-33-37-41-45-71(43-39-35-31-25-21-17-13-9-3)69-92-81-61-51-75(52-62-81)88(73-47-57-79(90-5)58-48-73)77-55-65-83-84-66-56-78(68-86(84)87-85(83)67-77)89(74-49-59-80(91-6)60-50-74)76-53-63-82(64-54-76)93-70-72(44-40-36-32-26-22-18-14-10-4)46-42-38-34-30-28-24-20-16-12-8-2/h47-68,71-72,87H,7-46,69-70H2,1-6H3
InChIKeyPJWYVBIEOZTPJC-UHFFFAOYSA-N
XLogP27.95
TPSA59.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds54
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001266.98
LogP ≤ 527.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-bis[4-(2-decyltetradecoxy)phenyl]-2-N,7-N-bis(4-methoxyphenyl)-9H-carbazole-2,7-diamine?
The IUPAC name of 2-N,7-N-bis[4-(2-decyltetradecoxy)phenyl]-2-N,7-N-bis(4-methoxyphenyl)-9H-carbazole-2,7-diamine (CID 142729374) is 2-N,7-N-bis[4-(2-decyltetradecoxy)phenyl]-2-N,7-N-bis(4-methoxyphenyl)-9H-carbazole-2,7-diamine.
What is the SMILES notation for 2-N,7-N-bis[4-(2-decyltetradecoxy)phenyl]-2-N,7-N-bis(4-methoxyphenyl)-9H-carbazole-2,7-diamine?
The canonical SMILES for 2-N,7-N-bis[4-(2-decyltetradecoxy)phenyl]-2-N,7-N-bis(4-methoxyphenyl)-9H-carbazole-2,7-diamine is CCCCCCCCCCCCC(CCCCCCCCCC)COc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)[nH]c2cc(N(c4ccc(OC)cc4)c4ccc(OCC(CCCCCCCCCC)CCCCCCCCCCCC)cc4)ccc23)cc1.
What is the InChIKey of 2-N,7-N-bis[4-(2-decyltetradecoxy)phenyl]-2-N,7-N-bis(4-methoxyphenyl)-9H-carbazole-2,7-diamine?
The InChIKey is PJWYVBIEOZTPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H127N3O4/c1-7-11-15-19-23-27-29-33-37-41-45-71(43-39-35-31-25-21-17-13-9-3)69-92-81-61-51-75(52-62-81)88(73-47-57-79(90-5)58-48-73)77-55-65-83-84-66-56-78(68-86(84)87-85(83)67-77)89(74-49-59-80(91-6)60-50-74)76-53-63-82(64-54-76)93-70-72(44-40-36-32-26-22-18-14-10-4)46-42-38-34-30-28-24-20-16-12-8-2/h47-68,71-72,87H,7-46,69-70H2,1-6H3.
What are the key properties of 2-N,7-N-bis[4-(2-decyltetradecoxy)phenyl]-2-N,7-N-bis(4-methoxyphenyl)-9H-carbazole-2,7-diamine?
2-N,7-N-bis[4-(2-decyltetradecoxy)phenyl]-2-N,7-N-bis(4-methoxyphenyl)-9H-carbazole-2,7-diamine has a molecular weight of 1266.98 g/mol, XLogP of 27.95, 54 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,7-N-bis[4-(2-decyltetradecoxy)phenyl]-2-N,7-N-bis(4-methoxyphenyl)-9H-carbazole-2,7-diamine is sourced from PubChem (CID 142729374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).