9-hexadecyl-2-N,7-N-diphenylcarbazole-2,7-diamine

C40H51N3 — CID 102402065

IUPAC9-hexadecyl-2-N,7-N-diphenylcarbazole-2,7-diamine
SMILESCCCCCCCCCCCCCCCCn1c2cc(Nc3ccccc3)ccc2c2ccc(Nc3ccccc3)cc21
InChIInChI=1S/C40H51N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-30-43-39-31-35(41-33-22-17-15-18-23-33)26-28-37(39)38-29-27-36(32-40(38)43)42-34-24-19-16-20-25-34/h15-20,22-29,31-32,41-42H,2-14,21,30H2,1H3
InChIKeyPKYDOSQEMTVTAZ-UHFFFAOYSA-N
MW573.87 g/mol
LogP12.76
Rot. Bonds19

About 9-hexadecyl-2-N,7-N-diphenylcarbazole-2,7-diamine

9-hexadecyl-2-N,7-N-diphenylcarbazole-2,7-diamine (PubChem CID 102402065) has the molecular formula C40H51N3 and a molecular weight of 573.87 g/mol. Its IUPAC name is 9-hexadecyl-2-N,7-N-diphenylcarbazole-2,7-diamine.

Molecular Properties

Compound Name9-hexadecyl-2-N,7-N-diphenylcarbazole-2,7-diamine
PubChem CID102402065
Molecular FormulaC40H51N3
Molecular Weight573.87 g/mol
Exact Mass573.41
IUPAC Name9-hexadecyl-2-N,7-N-diphenylcarbazole-2,7-diamine
SMILESCCCCCCCCCCCCCCCCn1c2cc(Nc3ccccc3)ccc2c2ccc(Nc3ccccc3)cc21
InChIInChI=1S/C40H51N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-30-43-39-31-35(41-33-22-17-15-18-23-33)26-28-37(39)38-29-27-36(32-40(38)43)42-34-24-19-16-20-25-34/h15-20,22-29,31-32,41-42H,2-14,21,30H2,1H3
InChIKeyPKYDOSQEMTVTAZ-UHFFFAOYSA-N
XLogP12.76
TPSA28.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.87
LogP ≤ 512.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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9-hexyl-2,7-bis[(E)-2-(9-hexylcarbazol-2-yl)ethenyl]carbazole
CID 58937439
9-hexyl-2,7-bis[(E)-2-(4-phenylphenyl)ethenyl]carbazole
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9-octadecyl-2-octoxycarbazole
CID 15163807
2-dodecoxy-9-dodecylcarbazole
CID 15163810
2-octoxy-9-octylcarbazole
CID 15163804
9-octylcarbazole-2-carbaldehyde
CID 71623415
5,12-dioctylquinolino[2,3-b]acridine-7,14-dione
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Frequently Asked Questions

What is the IUPAC name of 9-hexadecyl-2-N,7-N-diphenylcarbazole-2,7-diamine?
The IUPAC name of 9-hexadecyl-2-N,7-N-diphenylcarbazole-2,7-diamine (CID 102402065) is 9-hexadecyl-2-N,7-N-diphenylcarbazole-2,7-diamine.
What is the SMILES notation for 9-hexadecyl-2-N,7-N-diphenylcarbazole-2,7-diamine?
The canonical SMILES for 9-hexadecyl-2-N,7-N-diphenylcarbazole-2,7-diamine is CCCCCCCCCCCCCCCCn1c2cc(Nc3ccccc3)ccc2c2ccc(Nc3ccccc3)cc21.
What is the InChIKey of 9-hexadecyl-2-N,7-N-diphenylcarbazole-2,7-diamine?
The InChIKey is PKYDOSQEMTVTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-30-43-39-31-35(41-33-22-17-15-18-23-33)26-28-37(39)38-29-27-36(32-40(38)43)42-34-24-19-16-20-25-34/h15-20,22-29,31-32,41-42H,2-14,21,30H2,1H3.
What are the key properties of 9-hexadecyl-2-N,7-N-diphenylcarbazole-2,7-diamine?
9-hexadecyl-2-N,7-N-diphenylcarbazole-2,7-diamine has a molecular weight of 573.87 g/mol, XLogP of 12.76, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hexadecyl-2-N,7-N-diphenylcarbazole-2,7-diamine is sourced from PubChem (CID 102402065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).