2,5-bis[(2-methoxy-9-octylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione

C48H56N4O4 — CID 15152553

IUPAC2,5-bis[(2-methoxy-9-octylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCn1c2ccccc2c2cc(NC3=CC(=O)C(Nc4cc5c6ccccc6n(CCCCCCCC)c5cc4OC)=CC3=O)c(OC)cc21
InChIInChI=1S/C48H56N4O4/c1-5-7-9-11-13-19-25-51-41-23-17-15-21-33(41)35-27-39(47(55-3)31-43(35)51)49-37-29-46(54)38(30-45(37)53)50-40-28-36-34-22-16-18-24-42(34)52(44(36)32-48(40)56-4)26-20-14-12-10-8-6-2/h15-18,21-24,27-32,49-50H,5-14,19-20,25-26H2,1-4H3
InChIKeyAORRSAPKLFMALV-UHFFFAOYSA-N
MW753.00 g/mol
LogP12.08
Rot. Bonds20

About 2,5-bis[(2-methoxy-9-octylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione

2,5-bis[(2-methoxy-9-octylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione (PubChem CID 15152553) has the molecular formula C48H56N4O4 and a molecular weight of 753.00 g/mol. Its IUPAC name is 2,5-bis[(2-methoxy-9-octylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis[(2-methoxy-9-octylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione
PubChem CID15152553
Molecular FormulaC48H56N4O4
Molecular Weight753.00 g/mol
Exact Mass752.43
IUPAC Name2,5-bis[(2-methoxy-9-octylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCn1c2ccccc2c2cc(NC3=CC(=O)C(Nc4cc5c6ccccc6n(CCCCCCCC)c5cc4OC)=CC3=O)c(OC)cc21
InChIInChI=1S/C48H56N4O4/c1-5-7-9-11-13-19-25-51-41-23-17-15-21-33(41)35-27-39(47(55-3)31-43(35)51)49-37-29-46(54)38(30-45(37)53)50-40-28-36-34-22-16-18-24-42(34)52(44(36)32-48(40)56-4)26-20-14-12-10-8-6-2/h15-18,21-24,27-32,49-50H,5-14,19-20,25-26H2,1-4H3
InChIKeyAORRSAPKLFMALV-UHFFFAOYSA-N
XLogP12.08
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.00
LogP ≤ 512.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2,5-bis[(2-methoxy-9-octylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-9-octylcarbazol-3-amine
CID 14114866
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
benzene;9-octylcarbazole
CID 175067369
5,12-dioctylquinolino[2,3-b]acridine-7,14-dione
CID 58900781
5,25-didodecyl-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-one
CID 67958902
2-dodecoxy-9-dodecylcarbazole
CID 15163810
9-octadecyl-2-octoxycarbazole
CID 15163807
2-octoxy-9-octylcarbazole
CID 15163804
methyl 2-(3-formyl-9-octylcarbazol-2-yl)oxyacetate
CID 56662734
2-[(9-butylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione
CID 151863125
5-hexylindeno[2,1-b]carbazol-7-one
CID 71062005

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(2-methoxy-9-octylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis[(2-methoxy-9-octylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione (CID 15152553) is 2,5-bis[(2-methoxy-9-octylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis[(2-methoxy-9-octylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis[(2-methoxy-9-octylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione is CCCCCCCCn1c2ccccc2c2cc(NC3=CC(=O)C(Nc4cc5c6ccccc6n(CCCCCCCC)c5cc4OC)=CC3=O)c(OC)cc21.
What is the InChIKey of 2,5-bis[(2-methoxy-9-octylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is AORRSAPKLFMALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56N4O4/c1-5-7-9-11-13-19-25-51-41-23-17-15-21-33(41)35-27-39(47(55-3)31-43(35)51)49-37-29-46(54)38(30-45(37)53)50-40-28-36-34-22-16-18-24-42(34)52(44(36)32-48(40)56-4)26-20-14-12-10-8-6-2/h15-18,21-24,27-32,49-50H,5-14,19-20,25-26H2,1-4H3.
What are the key properties of 2,5-bis[(2-methoxy-9-octylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione?
2,5-bis[(2-methoxy-9-octylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 753.00 g/mol, XLogP of 12.08, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(2-methoxy-9-octylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 15152553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).