methyl 9-(4-octylphenyl)-6-[9-(4-octylphenyl)carbazole-3-carbonyl]carbazole-3-carboxylate

C55H58N2O3 — CID 101462869

IUPACmethyl 9-(4-octylphenyl)-6-[9-(4-octylphenyl)carbazole-3-carbonyl]carbazole-3-carboxylate
SMILESCCCCCCCCc1ccc(-n2c3ccccc3c3cc(C(=O)c4ccc5c(c4)c4cc(C(=O)OC)ccc4n5-c4ccc(CCCCCCCC)cc4)ccc32)cc1
InChIInChI=1S/C55H58N2O3/c1-4-6-8-10-12-14-18-39-22-29-44(30-23-39)56-50-21-17-16-20-46(50)47-36-41(26-33-51(47)56)54(58)42-27-34-52-48(37-42)49-38-43(55(59)60-3)28-35-53(49)57(52)45-31-24-40(25-32-45)19-15-13-11-9-7-5-2/h16-17,20-38H,4-15,18-19H2,1-3H3
InChIKeyRQDTVBMQGUNZNV-UHFFFAOYSA-N
MW795.08 g/mol
LogP14.70
Rot. Bonds19

About methyl 9-(4-octylphenyl)-6-[9-(4-octylphenyl)carbazole-3-carbonyl]carbazole-3-carboxylate

methyl 9-(4-octylphenyl)-6-[9-(4-octylphenyl)carbazole-3-carbonyl]carbazole-3-carboxylate (PubChem CID 101462869) has the molecular formula C55H58N2O3 and a molecular weight of 795.08 g/mol. Its IUPAC name is methyl 9-(4-octylphenyl)-6-[9-(4-octylphenyl)carbazole-3-carbonyl]carbazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-(4-octylphenyl)-6-[9-(4-octylphenyl)carbazole-3-carbonyl]carbazole-3-carboxylate
PubChem CID101462869
Molecular FormulaC55H58N2O3
Molecular Weight795.08 g/mol
Exact Mass794.44
IUPAC Namemethyl 9-(4-octylphenyl)-6-[9-(4-octylphenyl)carbazole-3-carbonyl]carbazole-3-carboxylate
SMILESCCCCCCCCc1ccc(-n2c3ccccc3c3cc(C(=O)c4ccc5c(c4)c4cc(C(=O)OC)ccc4n5-c4ccc(CCCCCCCC)cc4)ccc32)cc1
InChIInChI=1S/C55H58N2O3/c1-4-6-8-10-12-14-18-39-22-29-44(30-23-39)56-50-21-17-16-20-46(50)47-36-41(26-33-51(47)56)54(58)42-27-34-52-48(37-42)49-38-43(55(59)60-3)28-35-53(49)57(52)45-31-24-40(25-32-45)19-15-13-11-9-7-5-2/h16-17,20-38H,4-15,18-19H2,1-3H3
InChIKeyRQDTVBMQGUNZNV-UHFFFAOYSA-N
XLogP14.70
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.08
LogP ≤ 514.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 9-(4-octylphenyl)-6-[9-(4-octylphenyl)carbazole-3-carbonyl]carbazole-3-carboxylate with MolForge

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Related Compounds

methyl 9-phenylcarbazole-3-carboxylate
CID 164892004
methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312
9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-(6-pentoxyhexyl)carbazole
CID 59273670
methyl 4-[3-(N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]anilino)carbazol-9-yl]benzoate
CID 126595795
12,26-bis(4-decylphenyl)-2,16-diphenyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene
CID 86703822
9-(4-butylphenyl)-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 163903365
bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]methanone
CID 102359107
1-(9-phenylcarbazol-3-yl)pentan-1-one
CID 140927753
methyl 4-[3-[N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]benzoate
CID 126595688
(9-pentylcarbazol-3-yl)-phenylmethanone
CID 56651356
methyl 4-[bis(4-methoxycarbonylphenyl)-(4-tetradecylphenyl)methyl]benzoate
CID 71499740
methyl 4-[3-[bis[9-(4-methylphenyl)carbazol-3-yl]amino]carbazol-9-yl]benzoate
CID 126585601

Frequently Asked Questions

What is the IUPAC name of methyl 9-(4-octylphenyl)-6-[9-(4-octylphenyl)carbazole-3-carbonyl]carbazole-3-carboxylate?
The IUPAC name of methyl 9-(4-octylphenyl)-6-[9-(4-octylphenyl)carbazole-3-carbonyl]carbazole-3-carboxylate (CID 101462869) is methyl 9-(4-octylphenyl)-6-[9-(4-octylphenyl)carbazole-3-carbonyl]carbazole-3-carboxylate.
What is the SMILES notation for methyl 9-(4-octylphenyl)-6-[9-(4-octylphenyl)carbazole-3-carbonyl]carbazole-3-carboxylate?
The canonical SMILES for methyl 9-(4-octylphenyl)-6-[9-(4-octylphenyl)carbazole-3-carbonyl]carbazole-3-carboxylate is CCCCCCCCc1ccc(-n2c3ccccc3c3cc(C(=O)c4ccc5c(c4)c4cc(C(=O)OC)ccc4n5-c4ccc(CCCCCCCC)cc4)ccc32)cc1.
What is the InChIKey of methyl 9-(4-octylphenyl)-6-[9-(4-octylphenyl)carbazole-3-carbonyl]carbazole-3-carboxylate?
The InChIKey is RQDTVBMQGUNZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H58N2O3/c1-4-6-8-10-12-14-18-39-22-29-44(30-23-39)56-50-21-17-16-20-46(50)47-36-41(26-33-51(47)56)54(58)42-27-34-52-48(37-42)49-38-43(55(59)60-3)28-35-53(49)57(52)45-31-24-40(25-32-45)19-15-13-11-9-7-5-2/h16-17,20-38H,4-15,18-19H2,1-3H3.
What are the key properties of methyl 9-(4-octylphenyl)-6-[9-(4-octylphenyl)carbazole-3-carbonyl]carbazole-3-carboxylate?
methyl 9-(4-octylphenyl)-6-[9-(4-octylphenyl)carbazole-3-carbonyl]carbazole-3-carboxylate has a molecular weight of 795.08 g/mol, XLogP of 14.70, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(4-octylphenyl)-6-[9-(4-octylphenyl)carbazole-3-carbonyl]carbazole-3-carboxylate is sourced from PubChem (CID 101462869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).