12-[4-tert-butyl-6-[4-(difluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-5,8,15,23,23,26,26-heptamethyl-18-prop-2-enyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13,15,17(32),19(31),20,22(27),28-nonaene

C55H65BF2N2O — CID 167385291

IUPAC12-[4-tert-butyl-6-[4-(difluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-5,8,15,23,23,26,26-heptamethyl-18-prop-2-enyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13,15,17(32),19(31),20,22(27),28-nonaene
SMILESC=CCN1c2cc(C)cc3c2B(C2=C(CC4C(=C2)C(C)CCC4C)N3C2=CCC(C(C)(C)C)C=C2C2C=CC(C(F)F)=CC2)c2oc3cc4c(cc3c21)C(C)(C)CCC4(C)C
InChIInChI=1S/C55H65BF2N2O/c1-12-23-59-46-24-31(2)25-47-49(46)56(51-50(59)40-27-41-42(30-48(40)61-51)55(10,11)22-21-54(41,8)9)43-28-37-32(3)13-14-33(4)38(37)29-45(43)60(47)44-20-19-36(53(5,6)7)26-39(44)34-15-17-35(18-16-34)52(57)58/h12,15,17-18,20,24-28,30,32-34,36,38,52H,1,13-14,16,19,21-23,29H2,2-11H3
InChIKeyFEVIJVPIJKNPIE-UHFFFAOYSA-N
MW818.95 g/mol
LogP13.61
Rot. Bonds5

About 12-[4-tert-butyl-6-[4-(difluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-5,8,15,23,23,26,26-heptamethyl-18-prop-2-enyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13,15,17(32),19(31),20,22(27),28-nonaene

12-[4-tert-butyl-6-[4-(difluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-5,8,15,23,23,26,26-heptamethyl-18-prop-2-enyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13,15,17(32),19(31),20,22(27),28-nonaene (PubChem CID 167385291) has the molecular formula C55H65BF2N2O and a molecular weight of 818.95 g/mol. Its IUPAC name is 12-[4-tert-butyl-6-[4-(difluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-5,8,15,23,23,26,26-heptamethyl-18-prop-2-enyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13,15,17(32),19(31),20,22(27),28-nonaene.

Molecular Properties

Compound Name12-[4-tert-butyl-6-[4-(difluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-5,8,15,23,23,26,26-heptamethyl-18-prop-2-enyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13,15,17(32),19(31),20,22(27),28-nonaene
PubChem CID167385291
Molecular FormulaC55H65BF2N2O
Molecular Weight818.95 g/mol
Exact Mass818.52
IUPAC Name12-[4-tert-butyl-6-[4-(difluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-5,8,15,23,23,26,26-heptamethyl-18-prop-2-enyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13,15,17(32),19(31),20,22(27),28-nonaene
SMILESC=CCN1c2cc(C)cc3c2B(C2=C(CC4C(=C2)C(C)CCC4C)N3C2=CCC(C(C)(C)C)C=C2C2C=CC(C(F)F)=CC2)c2oc3cc4c(cc3c21)C(C)(C)CCC4(C)C
InChIInChI=1S/C55H65BF2N2O/c1-12-23-59-46-24-31(2)25-47-49(46)56(51-50(59)40-27-41-42(30-48(40)61-51)55(10,11)22-21-54(41,8)9)43-28-37-32(3)13-14-33(4)38(37)29-45(43)60(47)44-20-19-36(53(5,6)7)26-39(44)34-15-17-35(18-16-34)52(57)58/h12,15,17-18,20,24-28,30,32-34,36,38,52H,1,13-14,16,19,21-23,29H2,2-11H3
InChIKeyFEVIJVPIJKNPIE-UHFFFAOYSA-N
XLogP13.61
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.95
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 12-[4-tert-butyl-6-[4-(difluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-5,8,15,23,23,26,26-heptamethyl-18-prop-2-enyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13,15,17(32),19(31),20,22(27),28-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[4-tert-butyl-6-[4-(difluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-5,8,15,23,23,26,26-heptamethyl-18-prop-2-enyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13,15,17(32),19(31),20,22(27),28-nonaene?
The IUPAC name of 12-[4-tert-butyl-6-[4-(difluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-5,8,15,23,23,26,26-heptamethyl-18-prop-2-enyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13,15,17(32),19(31),20,22(27),28-nonaene (CID 167385291) is 12-[4-tert-butyl-6-[4-(difluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-5,8,15,23,23,26,26-heptamethyl-18-prop-2-enyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13,15,17(32),19(31),20,22(27),28-nonaene.
What is the SMILES notation for 12-[4-tert-butyl-6-[4-(difluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-5,8,15,23,23,26,26-heptamethyl-18-prop-2-enyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13,15,17(32),19(31),20,22(27),28-nonaene?
The canonical SMILES for 12-[4-tert-butyl-6-[4-(difluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-5,8,15,23,23,26,26-heptamethyl-18-prop-2-enyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13,15,17(32),19(31),20,22(27),28-nonaene is C=CCN1c2cc(C)cc3c2B(C2=C(CC4C(=C2)C(C)CCC4C)N3C2=CCC(C(C)(C)C)C=C2C2C=CC(C(F)F)=CC2)c2oc3cc4c(cc3c21)C(C)(C)CCC4(C)C.
What is the InChIKey of 12-[4-tert-butyl-6-[4-(difluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-5,8,15,23,23,26,26-heptamethyl-18-prop-2-enyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13,15,17(32),19(31),20,22(27),28-nonaene?
The InChIKey is FEVIJVPIJKNPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H65BF2N2O/c1-12-23-59-46-24-31(2)25-47-49(46)56(51-50(59)40-27-41-42(30-48(40)61-51)55(10,11)22-21-54(41,8)9)43-28-37-32(3)13-14-33(4)38(37)29-45(43)60(47)44-20-19-36(53(5,6)7)26-39(44)34-15-17-35(18-16-34)52(57)58/h12,15,17-18,20,24-28,30,32-34,36,38,52H,1,13-14,16,19,21-23,29H2,2-11H3.
What are the key properties of 12-[4-tert-butyl-6-[4-(difluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-5,8,15,23,23,26,26-heptamethyl-18-prop-2-enyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13,15,17(32),19(31),20,22(27),28-nonaene?
12-[4-tert-butyl-6-[4-(difluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-5,8,15,23,23,26,26-heptamethyl-18-prop-2-enyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13,15,17(32),19(31),20,22(27),28-nonaene has a molecular weight of 818.95 g/mol, XLogP of 13.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-tert-butyl-6-[4-(difluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-5,8,15,23,23,26,26-heptamethyl-18-prop-2-enyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,13,15,17(32),19(31),20,22(27),28-nonaene is sourced from PubChem (CID 167385291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).