17-phenyl-6,11-bis(2,4,6-trimethylphenyl)-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

C48H38BNO — CID 155637107

IUPAC17-phenyl-6,11-bis(2,4,6-trimethylphenyl)-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
SMILESCc1cc(C)c(-c2ccc3c(c2)c2cc(-c4c(C)cc(C)cc4C)cc4c2n3-c2cccc3c2B4c2cc(-c4ccccc4)ccc2O3)c(C)c1
InChIInChI=1S/C48H38BNO/c1-27-19-29(3)45(30(4)20-27)35-15-17-41-37(23-35)38-24-36(46-31(5)21-28(2)22-32(46)6)26-40-48(38)50(41)42-13-10-14-44-47(42)49(40)39-25-34(16-18-43(39)51-44)33-11-8-7-9-12-33/h7-26H,1-6H3
InChIKeyHBGJQRJNEFHKBS-UHFFFAOYSA-N
MW655.65 g/mol
LogP10.57
Rot. Bonds3

About 17-phenyl-6,11-bis(2,4,6-trimethylphenyl)-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

17-phenyl-6,11-bis(2,4,6-trimethylphenyl)-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 (PubChem CID 155637107) has the molecular formula C48H38BNO and a molecular weight of 655.65 g/mol. Its IUPAC name is 17-phenyl-6,11-bis(2,4,6-trimethylphenyl)-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.

Molecular Properties

Compound Name17-phenyl-6,11-bis(2,4,6-trimethylphenyl)-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
PubChem CID155637107
Molecular FormulaC48H38BNO
Molecular Weight655.65 g/mol
Exact Mass655.30
IUPAC Name17-phenyl-6,11-bis(2,4,6-trimethylphenyl)-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
SMILESCc1cc(C)c(-c2ccc3c(c2)c2cc(-c4c(C)cc(C)cc4C)cc4c2n3-c2cccc3c2B4c2cc(-c4ccccc4)ccc2O3)c(C)c1
InChIInChI=1S/C48H38BNO/c1-27-19-29(3)45(30(4)20-27)35-15-17-41-37(23-35)38-24-36(46-31(5)21-28(2)22-32(46)6)26-40-48(38)50(41)42-13-10-14-44-47(42)49(40)39-25-34(16-18-43(39)51-44)33-11-8-7-9-12-33/h7-26H,1-6H3
InChIKeyHBGJQRJNEFHKBS-UHFFFAOYSA-N
XLogP10.57
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.65
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-phenyl-6,11-bis(2,4,6-trimethylphenyl)-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 with MolForge

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Related Compounds

6,11-diphenyl-17-(2,4,6-trimethylphenyl)-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 155637163
24-phenyl-6,11-bis(2-phenylphenyl)-17-(2,4,6-trimethylphenyl)-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 155637088
24-methyl-6,11,17-triphenyl-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 155637364
17-tert-butyl-6,11-bis(2-phenylphenyl)-24-(2,4,6-trimethylphenyl)-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 155637216
6,11,17,24-tetratert-butyl-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;6,11,17-tritert-butyl-24-phenyl-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;6,11,17-tritert-butyl-24-(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;6,11,17-tritert-butyl-24-(2,4,6-trimethylphenyl)-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 159920019
24-methyl-6,11,18-triphenyl-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 155637153
9,14,24,29-tetraphenyl-17,21-bis(2,4,6-trimethylphenyl)-1,5-diaza-17,21-diboranonacyclo[20.10.1.15,12.02,20.04,18.06,11.026,33.027,32.016,34]tetratriaconta-2(20),3,6(11),7,9,12(34),13,15,18,22,24,26(33),27(32),28,30-pentadecaene
CID 176615375
7,12,34,39-tetrakis(2,4,6-trimethylphenyl)-20,26-dioxa-16,30-diaza-1-boratridecacyclo[23.19.1.15,9.130,37.02,19.04,17.010,15.021,45.027,44.029,42.031,36.016,47.041,46]heptatetraconta-2,4(17),5(47),6,8,10(15),11,13,18,21(45),22,24,27,29(42),31(36),32,34,37,39,41(46),43-henicosaene
CID 167381700
16-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-4,9-bis(2,6-dimethylphenyl)-23,28-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
CID 168725406
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
6,11,18,24-tetraphenyl-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 155637211
17-tert-butyl-6,11-diphenyl-24-(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 155637245

Frequently Asked Questions

What is the IUPAC name of 17-phenyl-6,11-bis(2,4,6-trimethylphenyl)-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?
The IUPAC name of 17-phenyl-6,11-bis(2,4,6-trimethylphenyl)-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 155637107) is 17-phenyl-6,11-bis(2,4,6-trimethylphenyl)-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.
What is the SMILES notation for 17-phenyl-6,11-bis(2,4,6-trimethylphenyl)-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?
The canonical SMILES for 17-phenyl-6,11-bis(2,4,6-trimethylphenyl)-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 is Cc1cc(C)c(-c2ccc3c(c2)c2cc(-c4c(C)cc(C)cc4C)cc4c2n3-c2cccc3c2B4c2cc(-c4ccccc4)ccc2O3)c(C)c1.
What is the InChIKey of 17-phenyl-6,11-bis(2,4,6-trimethylphenyl)-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?
The InChIKey is HBGJQRJNEFHKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38BNO/c1-27-19-29(3)45(30(4)20-27)35-15-17-41-37(23-35)38-24-36(46-31(5)21-28(2)22-32(46)6)26-40-48(38)50(41)42-13-10-14-44-47(42)49(40)39-25-34(16-18-43(39)51-44)33-11-8-7-9-12-33/h7-26H,1-6H3.
What are the key properties of 17-phenyl-6,11-bis(2,4,6-trimethylphenyl)-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?
17-phenyl-6,11-bis(2,4,6-trimethylphenyl)-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 has a molecular weight of 655.65 g/mol, XLogP of 10.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-phenyl-6,11-bis(2,4,6-trimethylphenyl)-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 is sourced from PubChem (CID 155637107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).