8,27-dibromo-16,17,35,36-tetrakis(methoxymethyl)-9,28-bis(pent-1-ynyl)-15,18,34,37-tetrapropylnonacyclo[20.16.0.03,20.04,13.06,11.014,19.023,32.025,30.033,38]octatriaconta-1(22),2,4,6,8,10,12,14(19),15,17,20,23,25,27,29,31,33(38),34,36-nonadecaene

C68H72Br2O4 — CID 162419212

IUPAC8,27-dibromo-16,17,35,36-tetrakis(methoxymethyl)-9,28-bis(pent-1-ynyl)-15,18,34,37-tetrapropylnonacyclo[20.16.0.03,20.04,13.06,11.014,19.023,32.025,30.033,38]octatriaconta-1(22),2,4,6,8,10,12,14(19),15,17,20,23,25,27,29,31,33(38),34,36-nonadecaene
SMILESCCCC#Cc1cc2cc3c(cc2cc1Br)c1cc2c(cc1c1c(CCC)c(COC)c(COC)c(CCC)c31)c1cc3cc(Br)c(C#CCCC)cc3cc1c1c(CCC)c(COC)c(COC)c(CCC)c21
InChIInChI=1S/C68H72Br2O4/c1-11-17-19-25-41-27-43-31-55-51(29-45(43)33-63(41)69)53-35-58-54(36-57(53)67-49(23-15-5)61(39-73-9)59(37-71-7)47(21-13-3)65(55)67)52-30-46-34-64(70)42(26-20-18-12-2)28-44(46)32-56(52)66-48(22-14-4)60(38-72-8)62(40-74-10)50(24-16-6)68(58)66/h27-36H,11-18,21-24,37-40H2,1-10H3
InChIKeyMFNSLTLZEQYYDP-UHFFFAOYSA-N
MW1113.13 g/mol
LogP19.14
Rot. Bonds18

About 8,27-dibromo-16,17,35,36-tetrakis(methoxymethyl)-9,28-bis(pent-1-ynyl)-15,18,34,37-tetrapropylnonacyclo[20.16.0.03,20.04,13.06,11.014,19.023,32.025,30.033,38]octatriaconta-1(22),2,4,6,8,10,12,14(19),15,17,20,23,25,27,29,31,33(38),34,36-nonadecaene

8,27-dibromo-16,17,35,36-tetrakis(methoxymethyl)-9,28-bis(pent-1-ynyl)-15,18,34,37-tetrapropylnonacyclo[20.16.0.03,20.04,13.06,11.014,19.023,32.025,30.033,38]octatriaconta-1(22),2,4,6,8,10,12,14(19),15,17,20,23,25,27,29,31,33(38),34,36-nonadecaene (PubChem CID 162419212) has the molecular formula C68H72Br2O4 and a molecular weight of 1113.13 g/mol. Its IUPAC name is 8,27-dibromo-16,17,35,36-tetrakis(methoxymethyl)-9,28-bis(pent-1-ynyl)-15,18,34,37-tetrapropylnonacyclo[20.16.0.03,20.04,13.06,11.014,19.023,32.025,30.033,38]octatriaconta-1(22),2,4,6,8,10,12,14(19),15,17,20,23,25,27,29,31,33(38),34,36-nonadecaene.

Molecular Properties

Compound Name8,27-dibromo-16,17,35,36-tetrakis(methoxymethyl)-9,28-bis(pent-1-ynyl)-15,18,34,37-tetrapropylnonacyclo[20.16.0.03,20.04,13.06,11.014,19.023,32.025,30.033,38]octatriaconta-1(22),2,4,6,8,10,12,14(19),15,17,20,23,25,27,29,31,33(38),34,36-nonadecaene
PubChem CID162419212
Molecular FormulaC68H72Br2O4
Molecular Weight1113.13 g/mol
Exact Mass1110.38
IUPAC Name8,27-dibromo-16,17,35,36-tetrakis(methoxymethyl)-9,28-bis(pent-1-ynyl)-15,18,34,37-tetrapropylnonacyclo[20.16.0.03,20.04,13.06,11.014,19.023,32.025,30.033,38]octatriaconta-1(22),2,4,6,8,10,12,14(19),15,17,20,23,25,27,29,31,33(38),34,36-nonadecaene
SMILESCCCC#Cc1cc2cc3c(cc2cc1Br)c1cc2c(cc1c1c(CCC)c(COC)c(COC)c(CCC)c31)c1cc3cc(Br)c(C#CCCC)cc3cc1c1c(CCC)c(COC)c(COC)c(CCC)c21
InChIInChI=1S/C68H72Br2O4/c1-11-17-19-25-41-27-43-31-55-51(29-45(43)33-63(41)69)53-35-58-54(36-57(53)67-49(23-15-5)61(39-73-9)59(37-71-7)47(21-13-3)65(55)67)52-30-46-34-64(70)42(26-20-18-12-2)28-44(46)32-56(52)66-48(22-14-4)60(38-72-8)62(40-74-10)50(24-16-6)68(58)66/h27-36H,11-18,21-24,37-40H2,1-10H3
InChIKeyMFNSLTLZEQYYDP-UHFFFAOYSA-N
XLogP19.14
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001113.13
LogP ≤ 519.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 8,27-dibromo-16,17,35,36-tetrakis(methoxymethyl)-9,28-bis(pent-1-ynyl)-15,18,34,37-tetrapropylnonacyclo[20.16.0.03,20.04,13.06,11.014,19.023,32.025,30.033,38]octatriaconta-1(22),2,4,6,8,10,12,14(19),15,17,20,23,25,27,29,31,33(38),34,36-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,27-dibromo-16,17,35,36-tetrakis(methoxymethyl)-9,28-bis(pent-1-ynyl)-15,18,34,37-tetrapropylnonacyclo[20.16.0.03,20.04,13.06,11.014,19.023,32.025,30.033,38]octatriaconta-1(22),2,4,6,8,10,12,14(19),15,17,20,23,25,27,29,31,33(38),34,36-nonadecaene?
The IUPAC name of 8,27-dibromo-16,17,35,36-tetrakis(methoxymethyl)-9,28-bis(pent-1-ynyl)-15,18,34,37-tetrapropylnonacyclo[20.16.0.03,20.04,13.06,11.014,19.023,32.025,30.033,38]octatriaconta-1(22),2,4,6,8,10,12,14(19),15,17,20,23,25,27,29,31,33(38),34,36-nonadecaene (CID 162419212) is 8,27-dibromo-16,17,35,36-tetrakis(methoxymethyl)-9,28-bis(pent-1-ynyl)-15,18,34,37-tetrapropylnonacyclo[20.16.0.03,20.04,13.06,11.014,19.023,32.025,30.033,38]octatriaconta-1(22),2,4,6,8,10,12,14(19),15,17,20,23,25,27,29,31,33(38),34,36-nonadecaene.
What is the SMILES notation for 8,27-dibromo-16,17,35,36-tetrakis(methoxymethyl)-9,28-bis(pent-1-ynyl)-15,18,34,37-tetrapropylnonacyclo[20.16.0.03,20.04,13.06,11.014,19.023,32.025,30.033,38]octatriaconta-1(22),2,4,6,8,10,12,14(19),15,17,20,23,25,27,29,31,33(38),34,36-nonadecaene?
The canonical SMILES for 8,27-dibromo-16,17,35,36-tetrakis(methoxymethyl)-9,28-bis(pent-1-ynyl)-15,18,34,37-tetrapropylnonacyclo[20.16.0.03,20.04,13.06,11.014,19.023,32.025,30.033,38]octatriaconta-1(22),2,4,6,8,10,12,14(19),15,17,20,23,25,27,29,31,33(38),34,36-nonadecaene is CCCC#Cc1cc2cc3c(cc2cc1Br)c1cc2c(cc1c1c(CCC)c(COC)c(COC)c(CCC)c31)c1cc3cc(Br)c(C#CCCC)cc3cc1c1c(CCC)c(COC)c(COC)c(CCC)c21.
What is the InChIKey of 8,27-dibromo-16,17,35,36-tetrakis(methoxymethyl)-9,28-bis(pent-1-ynyl)-15,18,34,37-tetrapropylnonacyclo[20.16.0.03,20.04,13.06,11.014,19.023,32.025,30.033,38]octatriaconta-1(22),2,4,6,8,10,12,14(19),15,17,20,23,25,27,29,31,33(38),34,36-nonadecaene?
The InChIKey is MFNSLTLZEQYYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H72Br2O4/c1-11-17-19-25-41-27-43-31-55-51(29-45(43)33-63(41)69)53-35-58-54(36-57(53)67-49(23-15-5)61(39-73-9)59(37-71-7)47(21-13-3)65(55)67)52-30-46-34-64(70)42(26-20-18-12-2)28-44(46)32-56(52)66-48(22-14-4)60(38-72-8)62(40-74-10)50(24-16-6)68(58)66/h27-36H,11-18,21-24,37-40H2,1-10H3.
What are the key properties of 8,27-dibromo-16,17,35,36-tetrakis(methoxymethyl)-9,28-bis(pent-1-ynyl)-15,18,34,37-tetrapropylnonacyclo[20.16.0.03,20.04,13.06,11.014,19.023,32.025,30.033,38]octatriaconta-1(22),2,4,6,8,10,12,14(19),15,17,20,23,25,27,29,31,33(38),34,36-nonadecaene?
8,27-dibromo-16,17,35,36-tetrakis(methoxymethyl)-9,28-bis(pent-1-ynyl)-15,18,34,37-tetrapropylnonacyclo[20.16.0.03,20.04,13.06,11.014,19.023,32.025,30.033,38]octatriaconta-1(22),2,4,6,8,10,12,14(19),15,17,20,23,25,27,29,31,33(38),34,36-nonadecaene has a molecular weight of 1113.13 g/mol, XLogP of 19.14, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,27-dibromo-16,17,35,36-tetrakis(methoxymethyl)-9,28-bis(pent-1-ynyl)-15,18,34,37-tetrapropylnonacyclo[20.16.0.03,20.04,13.06,11.014,19.023,32.025,30.033,38]octatriaconta-1(22),2,4,6,8,10,12,14(19),15,17,20,23,25,27,29,31,33(38),34,36-nonadecaene is sourced from PubChem (CID 162419212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).