4,19-dibutyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9,11,13,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol

C40H36N4O2 — CID 145474726

IUPAC4,19-dibutyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9,11,13,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol
SMILESCCCCc1cc2cnc3ccccc3ncc3cc(CCCC)cc(c3O)c3ccc4ccc5ccc(nc5c4n3)c(c1)c2O
InChIInChI=1S/C40H36N4O2/c1-3-5-9-25-19-29-23-41-35-11-7-8-12-36(35)42-24-30-20-26(10-6-4-2)22-32(40(30)46)34-18-16-28-14-13-27-15-17-33(31(21-25)39(29)45)43-37(27)38(28)44-34/h7-8,11-24,45-46H,3-6,9-10H2,1-2H3/b41-23-,42-24+
InChIKeyNIYDAOQVOCKUCS-KLVCEDKSSA-N
MW604.75 g/mol
LogP9.97
Rot. Bonds6

About 4,19-dibutyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9,11,13,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol

4,19-dibutyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9,11,13,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol (PubChem CID 145474726) has the molecular formula C40H36N4O2 and a molecular weight of 604.75 g/mol. Its IUPAC name is 4,19-dibutyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9,11,13,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol.

Molecular Properties

Compound Name4,19-dibutyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9,11,13,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol
PubChem CID145474726
Molecular FormulaC40H36N4O2
Molecular Weight604.75 g/mol
Exact Mass604.28
IUPAC Name4,19-dibutyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9,11,13,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol
SMILESCCCCc1cc2cnc3ccccc3ncc3cc(CCCC)cc(c3O)c3ccc4ccc5ccc(nc5c4n3)c(c1)c2O
InChIInChI=1S/C40H36N4O2/c1-3-5-9-25-19-29-23-41-35-11-7-8-12-36(35)42-24-30-20-26(10-6-4-2)22-32(40(30)46)34-18-16-28-14-13-27-15-17-33(31(21-25)39(29)45)43-37(27)38(28)44-34/h7-8,11-24,45-46H,3-6,9-10H2,1-2H3/b41-23-,42-24+
InChIKeyNIYDAOQVOCKUCS-KLVCEDKSSA-N
XLogP9.97
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 59.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,19-dibutyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9,11,13,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol with MolForge

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Related Compounds

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CID 143692471
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4-(6-pentylquinolin-2-yl)phenol
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2-octylquinoxaline
CID 141276580
benzene;3-pentylisoquinoline
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2-tetradecylquinoxaline
CID 21024312
4,19-ditert-butyl-7,16-diphenyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2(36),3,5,7,9,11,13,15,17,19,21(35),22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol
CID 135978071
2,7-dipentylpyrene
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6-butyl-2-methyl-3,4-diphenylquinoline
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4-icosyl-2,6-bis(1-phenylethyl)phenol
CID 70441667

Frequently Asked Questions

What is the IUPAC name of 4,19-dibutyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9,11,13,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol?
The IUPAC name of 4,19-dibutyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9,11,13,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol (CID 145474726) is 4,19-dibutyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9,11,13,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol.
What is the SMILES notation for 4,19-dibutyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9,11,13,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol?
The canonical SMILES for 4,19-dibutyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9,11,13,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol is CCCCc1cc2cnc3ccccc3ncc3cc(CCCC)cc(c3O)c3ccc4ccc5ccc(nc5c4n3)c(c1)c2O.
What is the InChIKey of 4,19-dibutyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9,11,13,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol?
The InChIKey is NIYDAOQVOCKUCS-KLVCEDKSSA-N. The full InChI is InChI=1S/C40H36N4O2/c1-3-5-9-25-19-29-23-41-35-11-7-8-12-36(35)42-24-30-20-26(10-6-4-2)22-32(40(30)46)34-18-16-28-14-13-27-15-17-33(31(21-25)39(29)45)43-37(27)38(28)44-34/h7-8,11-24,45-46H,3-6,9-10H2,1-2H3/b41-23-,42-24+.
What are the key properties of 4,19-dibutyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9,11,13,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol?
4,19-dibutyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9,11,13,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol has a molecular weight of 604.75 g/mol, XLogP of 9.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,19-dibutyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2,4,6(36),7,9,11,13,15,17(35),18,20,22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol is sourced from PubChem (CID 145474726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).