16,22-ditert-butyl-6,11-diphenoxy-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,9(27),10,12,14(26),15,17,20(25),21,23-undecaene

C44H40BNO3 — CID 174068415

IUPAC16,22-ditert-butyl-6,11-diphenoxy-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,9(27),10,12,14(26),15,17,20(25),21,23-undecaene
SMILESCC(C)(C)c1ccc2c(c1)Oc1cc(C(C)(C)C)cc3c1B2n1c2c(c4cc(Oc5ccccc5)cc-3c41)CC(Oc1ccccc1)C=C2
InChIInChI=1S/C44H40BNO3/c1-43(2,3)27-17-19-37-39(22-27)49-40-23-28(44(4,5)6)21-34-36-26-32(48-30-15-11-8-12-16-30)25-35-33-24-31(47-29-13-9-7-10-14-29)18-20-38(33)46(42(35)36)45(37)41(34)40/h7-23,25-26,31H,24H2,1-6H3
InChIKeyKKZHTYHEWXKLEE-UHFFFAOYSA-N
MW641.62 g/mol
LogP9.79
Rot. Bonds4

About 16,22-ditert-butyl-6,11-diphenoxy-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,9(27),10,12,14(26),15,17,20(25),21,23-undecaene

16,22-ditert-butyl-6,11-diphenoxy-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,9(27),10,12,14(26),15,17,20(25),21,23-undecaene (PubChem CID 174068415) has the molecular formula C44H40BNO3 and a molecular weight of 641.62 g/mol. Its IUPAC name is 16,22-ditert-butyl-6,11-diphenoxy-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,9(27),10,12,14(26),15,17,20(25),21,23-undecaene.

Molecular Properties

Compound Name16,22-ditert-butyl-6,11-diphenoxy-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,9(27),10,12,14(26),15,17,20(25),21,23-undecaene
PubChem CID174068415
Molecular FormulaC44H40BNO3
Molecular Weight641.62 g/mol
Exact Mass641.31
IUPAC Name16,22-ditert-butyl-6,11-diphenoxy-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,9(27),10,12,14(26),15,17,20(25),21,23-undecaene
SMILESCC(C)(C)c1ccc2c(c1)Oc1cc(C(C)(C)C)cc3c1B2n1c2c(c4cc(Oc5ccccc5)cc-3c41)CC(Oc1ccccc1)C=C2
InChIInChI=1S/C44H40BNO3/c1-43(2,3)27-17-19-37-39(22-27)49-40-23-28(44(4,5)6)21-34-36-26-32(48-30-15-11-8-12-16-30)25-35-33-24-31(47-29-13-9-7-10-14-29)18-20-38(33)46(42(35)36)45(37)41(34)40/h7-23,25-26,31H,24H2,1-6H3
InChIKeyKKZHTYHEWXKLEE-UHFFFAOYSA-N
XLogP9.79
TPSA32.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.62
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 16,22-ditert-butyl-6,11-diphenoxy-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,9(27),10,12,14(26),15,17,20(25),21,23-undecaene with MolForge

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Related Compounds

16-tert-butyl-6,11-dimethyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20,22,24-dodecaene
CID 170652261
22-tert-butyl-16-[5-(16-tert-butyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-11-yl)-2-methylhexan-2-yl]-6,11-di(propan-2-yl)-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene
CID 174139630
9,15,28,34-tetratert-butyl-20,39-bis(2,6-diphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene
CID 170525426
6,11,20-tritert-butyl-25-methyl-16-(2-methylphenyl)-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18(28),19,21,23(27),24-tridecaene
CID 170689957
9,15,28,34-tetratert-butyl-20,39-di(propan-2-yl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene
CID 170525370
6,11-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-16-methyl-N,N-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaen-23-amine
CID 174126918
11,16,23,37,44,49-hexatert-butyl-30-phenyl-26,34-dioxa-20,30,40-triaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9,11,13(55),14(19),15,17,21(54),22,24,27,32,35,37,39(52),41(46),42,44,47(53),48,50-tetracosaene
CID 156621673
6,11,23,28-tetratert-butyl-15-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
CID 171749713
15,20,34,39-tetratert-butyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene
CID 170525676
7,12,29,34-tetratert-butyl-18,40-diphenoxy-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32,36(46),38(43),39,41-icosaene
CID 176881409
6,11,23,28-tetratert-butyl-16-(4-tert-butylphenyl)-15-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
CID 171749677
18-tert-butyl-6,11-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
CID 155637144

Frequently Asked Questions

What is the IUPAC name of 16,22-ditert-butyl-6,11-diphenoxy-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,9(27),10,12,14(26),15,17,20(25),21,23-undecaene?
The IUPAC name of 16,22-ditert-butyl-6,11-diphenoxy-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,9(27),10,12,14(26),15,17,20(25),21,23-undecaene (CID 174068415) is 16,22-ditert-butyl-6,11-diphenoxy-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,9(27),10,12,14(26),15,17,20(25),21,23-undecaene.
What is the SMILES notation for 16,22-ditert-butyl-6,11-diphenoxy-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,9(27),10,12,14(26),15,17,20(25),21,23-undecaene?
The canonical SMILES for 16,22-ditert-butyl-6,11-diphenoxy-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,9(27),10,12,14(26),15,17,20(25),21,23-undecaene is CC(C)(C)c1ccc2c(c1)Oc1cc(C(C)(C)C)cc3c1B2n1c2c(c4cc(Oc5ccccc5)cc-3c41)CC(Oc1ccccc1)C=C2.
What is the InChIKey of 16,22-ditert-butyl-6,11-diphenoxy-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,9(27),10,12,14(26),15,17,20(25),21,23-undecaene?
The InChIKey is KKZHTYHEWXKLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40BNO3/c1-43(2,3)27-17-19-37-39(22-27)49-40-23-28(44(4,5)6)21-34-36-26-32(48-30-15-11-8-12-16-30)25-35-33-24-31(47-29-13-9-7-10-14-29)18-20-38(33)46(42(35)36)45(37)41(34)40/h7-23,25-26,31H,24H2,1-6H3.
What are the key properties of 16,22-ditert-butyl-6,11-diphenoxy-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,9(27),10,12,14(26),15,17,20(25),21,23-undecaene?
16,22-ditert-butyl-6,11-diphenoxy-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,9(27),10,12,14(26),15,17,20(25),21,23-undecaene has a molecular weight of 641.62 g/mol, XLogP of 9.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16,22-ditert-butyl-6,11-diphenoxy-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,9(27),10,12,14(26),15,17,20(25),21,23-undecaene is sourced from PubChem (CID 174068415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).