23-azido-9,18,27-trihexyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-5,14-dicarboxylic acid

C44H50N6O4 — CID 164708997

IUPAC23-azido-9,18,27-trihexyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-5,14-dicarboxylic acid
SMILESCCCCCCn1c2ccc(N=[N+]=[N-])cc2c2c1c1c3cc(C(=O)O)ccc3n(CCCCCC)c1c1c3cc(C(=O)O)ccc3n(CCCCCC)c21
InChIInChI=1S/C44H50N6O4/c1-4-7-10-13-22-48-34-19-16-28(43(51)52)25-31(34)38-40(48)37-32-26-29(44(53)54)17-20-35(32)49(23-14-11-8-5-2)41(37)39-33-27-30(46-47-45)18-21-36(33)50(42(38)39)24-15-12-9-6-3/h16-21,25-27H,4-15,22-24H2,1-3H3,(H,51,52)(H,53,54)
InChIKeyONYMGBGXOVWLTI-UHFFFAOYSA-N
MW726.92 g/mol
LogP13.09
Rot. Bonds18

About 23-azido-9,18,27-trihexyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-5,14-dicarboxylic acid

23-azido-9,18,27-trihexyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-5,14-dicarboxylic acid (PubChem CID 164708997) has the molecular formula C44H50N6O4 and a molecular weight of 726.92 g/mol. Its IUPAC name is 23-azido-9,18,27-trihexyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-5,14-dicarboxylic acid.

Molecular Properties

Compound Name23-azido-9,18,27-trihexyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-5,14-dicarboxylic acid
PubChem CID164708997
Molecular FormulaC44H50N6O4
Molecular Weight726.92 g/mol
Exact Mass726.39
IUPAC Name23-azido-9,18,27-trihexyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-5,14-dicarboxylic acid
SMILESCCCCCCn1c2ccc(N=[N+]=[N-])cc2c2c1c1c3cc(C(=O)O)ccc3n(CCCCCC)c1c1c3cc(C(=O)O)ccc3n(CCCCCC)c21
InChIInChI=1S/C44H50N6O4/c1-4-7-10-13-22-48-34-19-16-28(43(51)52)25-31(34)38-40(48)37-32-26-29(44(53)54)17-20-35(32)49(23-14-11-8-5-2)41(37)39-33-27-30(46-47-45)18-21-36(33)50(42(38)39)24-15-12-9-6-3/h16-21,25-27H,4-15,22-24H2,1-3H3,(H,51,52)(H,53,54)
InChIKeyONYMGBGXOVWLTI-UHFFFAOYSA-N
XLogP13.09
TPSA138.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.92
LogP ≤ 513.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 23-azido-9,18,27-trihexyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-5,14-dicarboxylic acid with MolForge

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Related Compounds

9-[6-(3,6-dicarboxycarbazol-9-yl)hexyl]carbazole-3,6-dicarboxylic acid
CID 53342508
7-methoxy-9-pentylcarbazole-3-carboxylic acid
CID 66739603
2-[6-(2-carboxybenzoyl)-9-hexylcarbazole-3-carbonyl]benzoic acid
CID 135031024
1,3-dibutyl-2-methylindole-5-carboxylic acid
CID 83944299
decyl 4-azidobenzoate
CID 141242646
4-[(6-amino-5,11-dioctylindolo[3,2-b]carbazol-12-yl)diazenyl]benzoic acid
CID 132533365
2-(9-hexylcarbazole-3-carbonyl)benzoic acid
CID 135031219
2-methyl-1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9-octylcarbazol-3-yl]-2-morpholin-4-ylpropan-1-one
CID 4175151
pentyl 4-azidobenzoate
CID 141242648
(9-pentylcarbazol-3-yl)-phenylmethanone
CID 56651356
9-butyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 83946769
1-butyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83944298

Frequently Asked Questions

What is the IUPAC name of 23-azido-9,18,27-trihexyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-5,14-dicarboxylic acid?
The IUPAC name of 23-azido-9,18,27-trihexyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-5,14-dicarboxylic acid (CID 164708997) is 23-azido-9,18,27-trihexyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-5,14-dicarboxylic acid.
What is the SMILES notation for 23-azido-9,18,27-trihexyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-5,14-dicarboxylic acid?
The canonical SMILES for 23-azido-9,18,27-trihexyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-5,14-dicarboxylic acid is CCCCCCn1c2ccc(N=[N+]=[N-])cc2c2c1c1c3cc(C(=O)O)ccc3n(CCCCCC)c1c1c3cc(C(=O)O)ccc3n(CCCCCC)c21.
What is the InChIKey of 23-azido-9,18,27-trihexyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-5,14-dicarboxylic acid?
The InChIKey is ONYMGBGXOVWLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N6O4/c1-4-7-10-13-22-48-34-19-16-28(43(51)52)25-31(34)38-40(48)37-32-26-29(44(53)54)17-20-35(32)49(23-14-11-8-5-2)41(37)39-33-27-30(46-47-45)18-21-36(33)50(42(38)39)24-15-12-9-6-3/h16-21,25-27H,4-15,22-24H2,1-3H3,(H,51,52)(H,53,54).
What are the key properties of 23-azido-9,18,27-trihexyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-5,14-dicarboxylic acid?
23-azido-9,18,27-trihexyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-5,14-dicarboxylic acid has a molecular weight of 726.92 g/mol, XLogP of 13.09, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 23-azido-9,18,27-trihexyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-5,14-dicarboxylic acid is sourced from PubChem (CID 164708997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).