5,18-dibutyl-8-[3-butyl-5-(2-propylcyclopropyl)phenyl]-14-(4-hexan-3-ylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene

C56H67BN2O — CID 163859055

IUPAC5,18-dibutyl-8-[3-butyl-5-(2-propylcyclopropyl)phenyl]-14-(4-hexan-3-ylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
SMILESCCCCc1cc(C2CC2CCC)cc(N2c3cc(CCCC)ccc3B3c4oc5ccc(CCCC)cc5c4N(c4ccc(C(CC)CCC)cc4)c4cccc2c43)c1
InChIInChI=1S/C56H67BN2O/c1-7-13-19-38-25-31-53-48(34-38)55-56(60-53)57-49-30-24-39(20-14-8-2)35-52(49)58(46-33-40(21-15-9-3)32-44(36-46)47-37-43(47)18-11-5)50-22-16-23-51(54(50)57)59(55)45-28-26-42(27-29-45)41(12-6)17-10-4/h16,22-36,41,43,47H,7-15,17-21,37H2,1-6H3
InChIKeyPAXCCYGSHNPOCC-UHFFFAOYSA-N
MW794.98 g/mol
LogP14.74
Rot. Bonds18

About 5,18-dibutyl-8-[3-butyl-5-(2-propylcyclopropyl)phenyl]-14-(4-hexan-3-ylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene

5,18-dibutyl-8-[3-butyl-5-(2-propylcyclopropyl)phenyl]-14-(4-hexan-3-ylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene (PubChem CID 163859055) has the molecular formula C56H67BN2O and a molecular weight of 794.98 g/mol. Its IUPAC name is 5,18-dibutyl-8-[3-butyl-5-(2-propylcyclopropyl)phenyl]-14-(4-hexan-3-ylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene.

Molecular Properties

Compound Name5,18-dibutyl-8-[3-butyl-5-(2-propylcyclopropyl)phenyl]-14-(4-hexan-3-ylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
PubChem CID163859055
Molecular FormulaC56H67BN2O
Molecular Weight794.98 g/mol
Exact Mass794.53
IUPAC Name5,18-dibutyl-8-[3-butyl-5-(2-propylcyclopropyl)phenyl]-14-(4-hexan-3-ylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
SMILESCCCCc1cc(C2CC2CCC)cc(N2c3cc(CCCC)ccc3B3c4oc5ccc(CCCC)cc5c4N(c4ccc(C(CC)CCC)cc4)c4cccc2c43)c1
InChIInChI=1S/C56H67BN2O/c1-7-13-19-38-25-31-53-48(34-38)55-56(60-53)57-49-30-24-39(20-14-8-2)35-52(49)58(46-33-40(21-15-9-3)32-44(36-46)47-37-43(47)18-11-5)50-22-16-23-51(54(50)57)59(55)45-28-26-42(27-29-45)41(12-6)17-10-4/h16,22-36,41,43,47H,7-15,17-21,37H2,1-6H3
InChIKeyPAXCCYGSHNPOCC-UHFFFAOYSA-N
XLogP14.74
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.98
LogP ≤ 514.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,18-dibutyl-8-[3-butyl-5-(2-propylcyclopropyl)phenyl]-14-(4-hexan-3-ylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene with MolForge

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Related Compounds

10-butyl-25-tert-butyl-15-(4-butylphenyl)-21-(4-hexan-3-ylphenyl)-18-methyl-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaene
CID 163808525
25-tert-butyl-15-(4-butylphenyl)-18-carbazol-9-yl-21-(4-hexan-3-ylphenyl)-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene
CID 163644972
11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine
CID 177071709
4,18-di(propan-2-yl)-8,14-di(triphenylen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
CID 171751188
N,N,8,14-tetrakis(4-tert-butylphenyl)-18-phenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine
CID 172531479
14-phenyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16,18,20-decaene
CID 175628055
15-hexan-2-yl-18-(4-hexan-3-ylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,28.021,26]dotriaconta-2,4(9),10,13,15,17(32),19(31),20(28),21,23,25,29-dodecaene
CID 163718820
18-(1-adamantyl)-25-tert-butyl-15,21-bis(4-butylphenyl)-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene
CID 163591103
4-tert-butyl-8-(4-butyl-1-methylcyclohexa-2,4-dien-1-yl)-14-(4-butylphenyl)-20-hexan-3-yl-N,N-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22),18,20-decaen-11-amine
CID 163631074
18,28-bis(9,9-dimethylacridin-10-yl)-15,21,25,31-tetraphenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene
CID 164791816
4-pentyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 164970250
18-(2-adamantyl)-8-phenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene
CID 175628060

Frequently Asked Questions

What is the IUPAC name of 5,18-dibutyl-8-[3-butyl-5-(2-propylcyclopropyl)phenyl]-14-(4-hexan-3-ylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?
The IUPAC name of 5,18-dibutyl-8-[3-butyl-5-(2-propylcyclopropyl)phenyl]-14-(4-hexan-3-ylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene (CID 163859055) is 5,18-dibutyl-8-[3-butyl-5-(2-propylcyclopropyl)phenyl]-14-(4-hexan-3-ylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene.
What is the SMILES notation for 5,18-dibutyl-8-[3-butyl-5-(2-propylcyclopropyl)phenyl]-14-(4-hexan-3-ylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?
The canonical SMILES for 5,18-dibutyl-8-[3-butyl-5-(2-propylcyclopropyl)phenyl]-14-(4-hexan-3-ylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene is CCCCc1cc(C2CC2CCC)cc(N2c3cc(CCCC)ccc3B3c4oc5ccc(CCCC)cc5c4N(c4ccc(C(CC)CCC)cc4)c4cccc2c43)c1.
What is the InChIKey of 5,18-dibutyl-8-[3-butyl-5-(2-propylcyclopropyl)phenyl]-14-(4-hexan-3-ylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?
The InChIKey is PAXCCYGSHNPOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H67BN2O/c1-7-13-19-38-25-31-53-48(34-38)55-56(60-53)57-49-30-24-39(20-14-8-2)35-52(49)58(46-33-40(21-15-9-3)32-44(36-46)47-37-43(47)18-11-5)50-22-16-23-51(54(50)57)59(55)45-28-26-42(27-29-45)41(12-6)17-10-4/h16,22-36,41,43,47H,7-15,17-21,37H2,1-6H3.
What are the key properties of 5,18-dibutyl-8-[3-butyl-5-(2-propylcyclopropyl)phenyl]-14-(4-hexan-3-ylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?
5,18-dibutyl-8-[3-butyl-5-(2-propylcyclopropyl)phenyl]-14-(4-hexan-3-ylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene has a molecular weight of 794.98 g/mol, XLogP of 14.74, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,18-dibutyl-8-[3-butyl-5-(2-propylcyclopropyl)phenyl]-14-(4-hexan-3-ylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene is sourced from PubChem (CID 163859055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).