N-octyl-3-[9-(octylamino)-6-phenylcarbazol-3-yl]-6-phenylcarbazol-9-amine

C52H58N4 — CID 129015073

IUPACN-octyl-3-[9-(octylamino)-6-phenylcarbazol-3-yl]-6-phenylcarbazol-9-amine
SMILESCCCCCCCCNn1c2ccc(-c3ccccc3)cc2c2cc(-c3ccc4c(c3)c3cc(-c5ccccc5)ccc3n4NCCCCCCCC)ccc21
InChIInChI=1S/C52H58N4/c1-3-5-7-9-11-19-33-53-55-49-29-25-41(39-21-15-13-16-22-39)35-45(49)47-37-43(27-31-51(47)55)44-28-32-52-48(38-44)46-36-42(40-23-17-14-18-24-40)26-30-50(46)56(52)54-34-20-12-10-8-6-4-2/h13-18,21-32,35-38,53-54H,3-12,19-20,33-34H2,1-2H3
InChIKeyLOLGRGOIIAICLV-UHFFFAOYSA-N
MW739.06 g/mol
LogP14.71
Rot. Bonds19

About N-octyl-3-[9-(octylamino)-6-phenylcarbazol-3-yl]-6-phenylcarbazol-9-amine

N-octyl-3-[9-(octylamino)-6-phenylcarbazol-3-yl]-6-phenylcarbazol-9-amine (PubChem CID 129015073) has the molecular formula C52H58N4 and a molecular weight of 739.06 g/mol. Its IUPAC name is N-octyl-3-[9-(octylamino)-6-phenylcarbazol-3-yl]-6-phenylcarbazol-9-amine.

Molecular Properties

Compound NameN-octyl-3-[9-(octylamino)-6-phenylcarbazol-3-yl]-6-phenylcarbazol-9-amine
PubChem CID129015073
Molecular FormulaC52H58N4
Molecular Weight739.06 g/mol
Exact Mass738.47
IUPAC NameN-octyl-3-[9-(octylamino)-6-phenylcarbazol-3-yl]-6-phenylcarbazol-9-amine
SMILESCCCCCCCCNn1c2ccc(-c3ccccc3)cc2c2cc(-c3ccc4c(c3)c3cc(-c5ccccc5)ccc3n4NCCCCCCCC)ccc21
InChIInChI=1S/C52H58N4/c1-3-5-7-9-11-19-33-53-55-49-29-25-41(39-21-15-13-16-22-39)35-45(49)47-37-43(27-31-51(47)55)44-28-32-52-48(38-44)46-36-42(40-23-17-14-18-24-40)26-30-50(46)56(52)54-34-20-12-10-8-6-4-2/h13-18,21-32,35-38,53-54H,3-12,19-20,33-34H2,1-2H3
InChIKeyLOLGRGOIIAICLV-UHFFFAOYSA-N
XLogP14.71
TPSA33.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.06
LogP ≤ 514.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-octyl-3-[9-(octylamino)-6-phenylcarbazol-3-yl]-6-phenylcarbazol-9-amine?
The IUPAC name of N-octyl-3-[9-(octylamino)-6-phenylcarbazol-3-yl]-6-phenylcarbazol-9-amine (CID 129015073) is N-octyl-3-[9-(octylamino)-6-phenylcarbazol-3-yl]-6-phenylcarbazol-9-amine.
What is the SMILES notation for N-octyl-3-[9-(octylamino)-6-phenylcarbazol-3-yl]-6-phenylcarbazol-9-amine?
The canonical SMILES for N-octyl-3-[9-(octylamino)-6-phenylcarbazol-3-yl]-6-phenylcarbazol-9-amine is CCCCCCCCNn1c2ccc(-c3ccccc3)cc2c2cc(-c3ccc4c(c3)c3cc(-c5ccccc5)ccc3n4NCCCCCCCC)ccc21.
What is the InChIKey of N-octyl-3-[9-(octylamino)-6-phenylcarbazol-3-yl]-6-phenylcarbazol-9-amine?
The InChIKey is LOLGRGOIIAICLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58N4/c1-3-5-7-9-11-19-33-53-55-49-29-25-41(39-21-15-13-16-22-39)35-45(49)47-37-43(27-31-51(47)55)44-28-32-52-48(38-44)46-36-42(40-23-17-14-18-24-40)26-30-50(46)56(52)54-34-20-12-10-8-6-4-2/h13-18,21-32,35-38,53-54H,3-12,19-20,33-34H2,1-2H3.
What are the key properties of N-octyl-3-[9-(octylamino)-6-phenylcarbazol-3-yl]-6-phenylcarbazol-9-amine?
N-octyl-3-[9-(octylamino)-6-phenylcarbazol-3-yl]-6-phenylcarbazol-9-amine has a molecular weight of 739.06 g/mol, XLogP of 14.71, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyl-3-[9-(octylamino)-6-phenylcarbazol-3-yl]-6-phenylcarbazol-9-amine is sourced from PubChem (CID 129015073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).