13,27-dibutyl-5,19-dihexyl-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3,6,8,10,12,14,16,18(26),20,22,24,27-tridecaene

C46H56N2 — CID 132502576

IUPAC13,27-dibutyl-5,19-dihexyl-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3,6,8,10,12,14,16,18(26),20,22,24,27-tridecaene
SMILESCCCCCCn1c2ccccc2c2c(CCCC)cc3cc4c(cc(CCCC)c5c6ccccc6n(CCCCCC)c45)cc3c21
InChIInChI=1S/C46H56N2/c1-5-9-13-19-27-47-41-25-17-15-23-37(41)43-33(21-11-7-3)29-35-32-40-36(31-39(35)45(43)47)30-34(22-12-8-4)44-38-24-16-18-26-42(38)48(46(40)44)28-20-14-10-6-2/h15-18,23-26,29-32H,5-14,19-22,27-28H2,1-4H3
InChIKeyISFUGYADISXDER-UHFFFAOYSA-N
MW636.97 g/mol
LogP14.05
Rot. Bonds16

About 13,27-dibutyl-5,19-dihexyl-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3,6,8,10,12,14,16,18(26),20,22,24,27-tridecaene

13,27-dibutyl-5,19-dihexyl-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3,6,8,10,12,14,16,18(26),20,22,24,27-tridecaene (PubChem CID 132502576) has the molecular formula C46H56N2 and a molecular weight of 636.97 g/mol. Its IUPAC name is 13,27-dibutyl-5,19-dihexyl-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3,6,8,10,12,14,16,18(26),20,22,24,27-tridecaene.

Molecular Properties

Compound Name13,27-dibutyl-5,19-dihexyl-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3,6,8,10,12,14,16,18(26),20,22,24,27-tridecaene
PubChem CID132502576
Molecular FormulaC46H56N2
Molecular Weight636.97 g/mol
Exact Mass636.44
IUPAC Name13,27-dibutyl-5,19-dihexyl-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3,6,8,10,12,14,16,18(26),20,22,24,27-tridecaene
SMILESCCCCCCn1c2ccccc2c2c(CCCC)cc3cc4c(cc(CCCC)c5c6ccccc6n(CCCCCC)c45)cc3c21
InChIInChI=1S/C46H56N2/c1-5-9-13-19-27-47-41-25-17-15-23-37(41)43-33(21-11-7-3)29-35-32-40-36(31-39(35)45(43)47)30-34(22-12-8-4)44-38-24-16-18-26-42(38)48(46(40)44)28-20-14-10-6-2/h15-18,23-26,29-32H,5-14,19-22,27-28H2,1-4H3
InChIKeyISFUGYADISXDER-UHFFFAOYSA-N
XLogP14.05
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.97
LogP ≤ 514.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 13,27-dibutyl-5,19-dihexyl-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3,6,8,10,12,14,16,18(26),20,22,24,27-tridecaene 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

3,11,19-trioctyl-3,11,19-triazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 132584282
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
benzene;9-octylcarbazole
CID 175067369
22-hexyl-22-azahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene
CID 135031023
9-octylcarbazol-1-ol
CID 160567195
1-bromo-9-heptadecylcarbazole
CID 174836685
1-nonyl-2-propylindole
CID 19869956
2-methylnaphthalene;3-methyl-9-octylcarbazole
CID 167681483
2-methyl-1-tetradecylindole
CID 19869962
5,12-dioctylquinolino[2,3-b]acridine-7,14-dione
CID 58900781
1,2-dibromo-9-hexylcarbazole
CID 141427471

Frequently Asked Questions

What is the IUPAC name of 13,27-dibutyl-5,19-dihexyl-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3,6,8,10,12,14,16,18(26),20,22,24,27-tridecaene?
The IUPAC name of 13,27-dibutyl-5,19-dihexyl-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3,6,8,10,12,14,16,18(26),20,22,24,27-tridecaene (CID 132502576) is 13,27-dibutyl-5,19-dihexyl-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3,6,8,10,12,14,16,18(26),20,22,24,27-tridecaene.
What is the SMILES notation for 13,27-dibutyl-5,19-dihexyl-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3,6,8,10,12,14,16,18(26),20,22,24,27-tridecaene?
The canonical SMILES for 13,27-dibutyl-5,19-dihexyl-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3,6,8,10,12,14,16,18(26),20,22,24,27-tridecaene is CCCCCCn1c2ccccc2c2c(CCCC)cc3cc4c(cc(CCCC)c5c6ccccc6n(CCCCCC)c45)cc3c21.
What is the InChIKey of 13,27-dibutyl-5,19-dihexyl-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3,6,8,10,12,14,16,18(26),20,22,24,27-tridecaene?
The InChIKey is ISFUGYADISXDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N2/c1-5-9-13-19-27-47-41-25-17-15-23-37(41)43-33(21-11-7-3)29-35-32-40-36(31-39(35)45(43)47)30-34(22-12-8-4)44-38-24-16-18-26-42(38)48(46(40)44)28-20-14-10-6-2/h15-18,23-26,29-32H,5-14,19-22,27-28H2,1-4H3.
What are the key properties of 13,27-dibutyl-5,19-dihexyl-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3,6,8,10,12,14,16,18(26),20,22,24,27-tridecaene?
13,27-dibutyl-5,19-dihexyl-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3,6,8,10,12,14,16,18(26),20,22,24,27-tridecaene has a molecular weight of 636.97 g/mol, XLogP of 14.05, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13,27-dibutyl-5,19-dihexyl-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3,6,8,10,12,14,16,18(26),20,22,24,27-tridecaene is sourced from PubChem (CID 132502576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).