5,11,17,23-tetrakis[(dihexylamino)methyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol

C80H132N4O4 — CID 132507482

IUPAC5,11,17,23-tetrakis[(dihexylamino)methyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
SMILESCCCCCCN(CCCCCC)Cc1cc2c(O)c(c1)Cc1cc(CN(CCCCCC)CCCCCC)cc(c1O)Cc1cc(CN(CCCCCC)CCCCCC)cc(c1O)Cc1cc(CN(CCCCCC)CCCCCC)cc(c1O)C2
InChIInChI=1S/C80H132N4O4/c1-9-17-25-33-41-81(42-34-26-18-10-2)61-65-49-69-57-71-51-66(62-82(43-35-27-19-11-3)44-36-28-20-12-4)53-73(78(71)86)59-75-55-68(64-84(47-39-31-23-15-7)48-40-32-24-16-8)56-76(80(75)88)60-74-54-67(52-72(79(74)87)58-70(50-65)77(69)85)63-83(45-37-29-21-13-5)46-38-30-22-14-6/h49-56,85-88H,9-48,57-64H2,1-8H3
InChIKeyANPWDEJNVARNFT-UHFFFAOYSA-N
MW1213.96 g/mol
LogP21.04
Rot. Bonds48

About 5,11,17,23-tetrakis[(dihexylamino)methyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol

5,11,17,23-tetrakis[(dihexylamino)methyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol (PubChem CID 132507482) has the molecular formula C80H132N4O4 and a molecular weight of 1213.96 g/mol. Its IUPAC name is 5,11,17,23-tetrakis[(dihexylamino)methyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol.

Molecular Properties

Compound Name5,11,17,23-tetrakis[(dihexylamino)methyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
PubChem CID132507482
Molecular FormulaC80H132N4O4
Molecular Weight1213.96 g/mol
Exact Mass1213.02
IUPAC Name5,11,17,23-tetrakis[(dihexylamino)methyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
SMILESCCCCCCN(CCCCCC)Cc1cc2c(O)c(c1)Cc1cc(CN(CCCCCC)CCCCCC)cc(c1O)Cc1cc(CN(CCCCCC)CCCCCC)cc(c1O)Cc1cc(CN(CCCCCC)CCCCCC)cc(c1O)C2
InChIInChI=1S/C80H132N4O4/c1-9-17-25-33-41-81(42-34-26-18-10-2)61-65-49-69-57-71-51-66(62-82(43-35-27-19-11-3)44-36-28-20-12-4)53-73(78(71)86)59-75-55-68(64-84(47-39-31-23-15-7)48-40-32-24-16-8)56-76(80(75)88)60-74-54-67(52-72(79(74)87)58-70(50-65)77(69)85)63-83(45-37-29-21-13-5)46-38-30-22-14-6/h49-56,85-88H,9-48,57-64H2,1-8H3
InChIKeyANPWDEJNVARNFT-UHFFFAOYSA-N
XLogP21.04
TPSA93.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds48
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001213.96
LogP ≤ 521.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5,11,17,23-tetrakis[(dihexylamino)methyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol with MolForge

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Related Compounds

5,11,17,23-tetraheptylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
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CID 123983090
N-[(4-bromophenyl)methyl]-N-undecylundecan-1-amine
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N-decyl-N-[(3-methylphenyl)methyl]decan-1-amine
CID 6426056
5,11,17,23,29,35,41,47-octakis(2-methyltridecan-2-yl)nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-49,50,51,52,53,54,55,56-octol
CID 100978630
2,4,6-tris[10-(didecylamino)decyl]phenol
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5,11,17,23-tetrakis[(4-octylphenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
CID 136679492

Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetrakis[(dihexylamino)methyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol?
The IUPAC name of 5,11,17,23-tetrakis[(dihexylamino)methyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol (CID 132507482) is 5,11,17,23-tetrakis[(dihexylamino)methyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol.
What is the SMILES notation for 5,11,17,23-tetrakis[(dihexylamino)methyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol?
The canonical SMILES for 5,11,17,23-tetrakis[(dihexylamino)methyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol is CCCCCCN(CCCCCC)Cc1cc2c(O)c(c1)Cc1cc(CN(CCCCCC)CCCCCC)cc(c1O)Cc1cc(CN(CCCCCC)CCCCCC)cc(c1O)Cc1cc(CN(CCCCCC)CCCCCC)cc(c1O)C2.
What is the InChIKey of 5,11,17,23-tetrakis[(dihexylamino)methyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol?
The InChIKey is ANPWDEJNVARNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H132N4O4/c1-9-17-25-33-41-81(42-34-26-18-10-2)61-65-49-69-57-71-51-66(62-82(43-35-27-19-11-3)44-36-28-20-12-4)53-73(78(71)86)59-75-55-68(64-84(47-39-31-23-15-7)48-40-32-24-16-8)56-76(80(75)88)60-74-54-67(52-72(79(74)87)58-70(50-65)77(69)85)63-83(45-37-29-21-13-5)46-38-30-22-14-6/h49-56,85-88H,9-48,57-64H2,1-8H3.
What are the key properties of 5,11,17,23-tetrakis[(dihexylamino)methyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol?
5,11,17,23-tetrakis[(dihexylamino)methyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol has a molecular weight of 1213.96 g/mol, XLogP of 21.04, 48 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23-tetrakis[(dihexylamino)methyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol is sourced from PubChem (CID 132507482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).