17-(1-adamantyl)-14,20-bis(2,6-dimethylphenyl)-1,3,31-triaza-14,20-diboradodecacyclo[17.13.1.13,31.15,9.17,11.123,27.125,29.02,13.04,12.015,33.021,32.022,30]octatriaconta-2(13),4(12),15,17,19(33),21(32),22(30)-heptaen-34-one

C59H63B2N3O — CID 168794954

IUPAC17-(1-adamantyl)-14,20-bis(2,6-dimethylphenyl)-1,3,31-triaza-14,20-diboradodecacyclo[17.13.1.13,31.15,9.17,11.123,27.125,29.02,13.04,12.015,33.021,32.022,30]octatriaconta-2(13),4(12),15,17,19(33),21(32),22(30)-heptaen-34-one
SMILESCc1cccc(C)c1B1c2cc(C34CC5CC(CC(C5)C3)C4)cc3c2-n2c4c1c1c(n4c(=O)n4c5c(c(c24)B3c2c(C)cccc2C)C2CC3CC(C2)CC5C3)C2CC3CC(CC1C3)C2
InChIInChI=1S/C59H63B2N3O/c1-29-7-5-8-30(2)49(29)60-45-24-44(59-26-37-13-38(27-59)15-39(14-37)28-59)25-46-55(45)62-56-51(60)47-40-16-33-11-34(17-40)21-42(20-33)53(47)63(56)58(65)64-54-43-22-35-12-36(23-43)19-41(18-35)48(54)52(57(62)64)61(46)50-31(3)9-6-10-32(50)4/h5-10,24-25,33-43H,11-23,26-28H2,1-4H3
InChIKeyNPBIIRPYHMCEBC-UHFFFAOYSA-N
MW851.80 g/mol
LogP8.49
Rot. Bonds3

About 17-(1-adamantyl)-14,20-bis(2,6-dimethylphenyl)-1,3,31-triaza-14,20-diboradodecacyclo[17.13.1.13,31.15,9.17,11.123,27.125,29.02,13.04,12.015,33.021,32.022,30]octatriaconta-2(13),4(12),15,17,19(33),21(32),22(30)-heptaen-34-one

17-(1-adamantyl)-14,20-bis(2,6-dimethylphenyl)-1,3,31-triaza-14,20-diboradodecacyclo[17.13.1.13,31.15,9.17,11.123,27.125,29.02,13.04,12.015,33.021,32.022,30]octatriaconta-2(13),4(12),15,17,19(33),21(32),22(30)-heptaen-34-one (PubChem CID 168794954) has the molecular formula C59H63B2N3O and a molecular weight of 851.80 g/mol. Its IUPAC name is 17-(1-adamantyl)-14,20-bis(2,6-dimethylphenyl)-1,3,31-triaza-14,20-diboradodecacyclo[17.13.1.13,31.15,9.17,11.123,27.125,29.02,13.04,12.015,33.021,32.022,30]octatriaconta-2(13),4(12),15,17,19(33),21(32),22(30)-heptaen-34-one.

Molecular Properties

Compound Name17-(1-adamantyl)-14,20-bis(2,6-dimethylphenyl)-1,3,31-triaza-14,20-diboradodecacyclo[17.13.1.13,31.15,9.17,11.123,27.125,29.02,13.04,12.015,33.021,32.022,30]octatriaconta-2(13),4(12),15,17,19(33),21(32),22(30)-heptaen-34-one
PubChem CID168794954
Molecular FormulaC59H63B2N3O
Molecular Weight851.80 g/mol
Exact Mass851.52
IUPAC Name17-(1-adamantyl)-14,20-bis(2,6-dimethylphenyl)-1,3,31-triaza-14,20-diboradodecacyclo[17.13.1.13,31.15,9.17,11.123,27.125,29.02,13.04,12.015,33.021,32.022,30]octatriaconta-2(13),4(12),15,17,19(33),21(32),22(30)-heptaen-34-one
SMILESCc1cccc(C)c1B1c2cc(C34CC5CC(CC(C5)C3)C4)cc3c2-n2c4c1c1c(n4c(=O)n4c5c(c(c24)B3c2c(C)cccc2C)C2CC3CC(C2)CC5C3)C2CC3CC(CC1C3)C2
InChIInChI=1S/C59H63B2N3O/c1-29-7-5-8-30(2)49(29)60-45-24-44(59-26-37-13-38(27-59)15-39(14-37)28-59)25-46-55(45)62-56-51(60)47-40-16-33-11-34(17-40)21-42(20-33)53(47)63(56)58(65)64-54-43-22-35-12-36(23-43)19-41(18-35)48(54)52(57(62)64)61(46)50-31(3)9-6-10-32(50)4/h5-10,24-25,33-43H,11-23,26-28H2,1-4H3
InChIKeyNPBIIRPYHMCEBC-UHFFFAOYSA-N
XLogP8.49
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.80
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 17-(1-adamantyl)-14,20-bis(2,6-dimethylphenyl)-1,3,31-triaza-14,20-diboradodecacyclo[17.13.1.13,31.15,9.17,11.123,27.125,29.02,13.04,12.015,33.021,32.022,30]octatriaconta-2(13),4(12),15,17,19(33),21(32),22(30)-heptaen-34-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(1-adamantyl)-14,20-bis(2,6-dimethylphenyl)-1,3,31-triaza-14,20-diboradodecacyclo[17.13.1.13,31.15,9.17,11.123,27.125,29.02,13.04,12.015,33.021,32.022,30]octatriaconta-2(13),4(12),15,17,19(33),21(32),22(30)-heptaen-34-one?
The IUPAC name of 17-(1-adamantyl)-14,20-bis(2,6-dimethylphenyl)-1,3,31-triaza-14,20-diboradodecacyclo[17.13.1.13,31.15,9.17,11.123,27.125,29.02,13.04,12.015,33.021,32.022,30]octatriaconta-2(13),4(12),15,17,19(33),21(32),22(30)-heptaen-34-one (CID 168794954) is 17-(1-adamantyl)-14,20-bis(2,6-dimethylphenyl)-1,3,31-triaza-14,20-diboradodecacyclo[17.13.1.13,31.15,9.17,11.123,27.125,29.02,13.04,12.015,33.021,32.022,30]octatriaconta-2(13),4(12),15,17,19(33),21(32),22(30)-heptaen-34-one.
What is the SMILES notation for 17-(1-adamantyl)-14,20-bis(2,6-dimethylphenyl)-1,3,31-triaza-14,20-diboradodecacyclo[17.13.1.13,31.15,9.17,11.123,27.125,29.02,13.04,12.015,33.021,32.022,30]octatriaconta-2(13),4(12),15,17,19(33),21(32),22(30)-heptaen-34-one?
The canonical SMILES for 17-(1-adamantyl)-14,20-bis(2,6-dimethylphenyl)-1,3,31-triaza-14,20-diboradodecacyclo[17.13.1.13,31.15,9.17,11.123,27.125,29.02,13.04,12.015,33.021,32.022,30]octatriaconta-2(13),4(12),15,17,19(33),21(32),22(30)-heptaen-34-one is Cc1cccc(C)c1B1c2cc(C34CC5CC(CC(C5)C3)C4)cc3c2-n2c4c1c1c(n4c(=O)n4c5c(c(c24)B3c2c(C)cccc2C)C2CC3CC(C2)CC5C3)C2CC3CC(CC1C3)C2.
What is the InChIKey of 17-(1-adamantyl)-14,20-bis(2,6-dimethylphenyl)-1,3,31-triaza-14,20-diboradodecacyclo[17.13.1.13,31.15,9.17,11.123,27.125,29.02,13.04,12.015,33.021,32.022,30]octatriaconta-2(13),4(12),15,17,19(33),21(32),22(30)-heptaen-34-one?
The InChIKey is NPBIIRPYHMCEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H63B2N3O/c1-29-7-5-8-30(2)49(29)60-45-24-44(59-26-37-13-38(27-59)15-39(14-37)28-59)25-46-55(45)62-56-51(60)47-40-16-33-11-34(17-40)21-42(20-33)53(47)63(56)58(65)64-54-43-22-35-12-36(23-43)19-41(18-35)48(54)52(57(62)64)61(46)50-31(3)9-6-10-32(50)4/h5-10,24-25,33-43H,11-23,26-28H2,1-4H3.
What are the key properties of 17-(1-adamantyl)-14,20-bis(2,6-dimethylphenyl)-1,3,31-triaza-14,20-diboradodecacyclo[17.13.1.13,31.15,9.17,11.123,27.125,29.02,13.04,12.015,33.021,32.022,30]octatriaconta-2(13),4(12),15,17,19(33),21(32),22(30)-heptaen-34-one?
17-(1-adamantyl)-14,20-bis(2,6-dimethylphenyl)-1,3,31-triaza-14,20-diboradodecacyclo[17.13.1.13,31.15,9.17,11.123,27.125,29.02,13.04,12.015,33.021,32.022,30]octatriaconta-2(13),4(12),15,17,19(33),21(32),22(30)-heptaen-34-one has a molecular weight of 851.80 g/mol, XLogP of 8.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(1-adamantyl)-14,20-bis(2,6-dimethylphenyl)-1,3,31-triaza-14,20-diboradodecacyclo[17.13.1.13,31.15,9.17,11.123,27.125,29.02,13.04,12.015,33.021,32.022,30]octatriaconta-2(13),4(12),15,17,19(33),21(32),22(30)-heptaen-34-one is sourced from PubChem (CID 168794954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).