15-methyl-N,N,12,22-tetraphenyl-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-9-amine

C47H33BN2O — CID 153312339

IUPAC15-methyl-N,N,12,22-tetraphenyl-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-9-amine
SMILESCc1cc2c3c(c1)N(c1ccccc1)c1cc(N(c4ccccc4)c4ccccc4)c4ccccc4c1B3c1cc(-c3ccccc3)ccc1O2
InChIInChI=1S/C47H33BN2O/c1-32-28-42-47-45(29-32)51-44-27-26-34(33-16-6-2-7-17-33)30-40(44)48(47)46-39-25-15-14-24-38(39)41(31-43(46)50(42)37-22-12-5-13-23-37)49(35-18-8-3-9-19-35)36-20-10-4-11-21-36/h2-31H,1H3
InChIKeyHJWIUEVSLYDDQF-UHFFFAOYSA-N
MW652.61 g/mol
LogP10.69
Rot. Bonds5

About 15-methyl-N,N,12,22-tetraphenyl-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-9-amine

15-methyl-N,N,12,22-tetraphenyl-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-9-amine (PubChem CID 153312339) has the molecular formula C47H33BN2O and a molecular weight of 652.61 g/mol. Its IUPAC name is 15-methyl-N,N,12,22-tetraphenyl-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-9-amine.

Molecular Properties

Compound Name15-methyl-N,N,12,22-tetraphenyl-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-9-amine
PubChem CID153312339
Molecular FormulaC47H33BN2O
Molecular Weight652.61 g/mol
Exact Mass652.27
IUPAC Name15-methyl-N,N,12,22-tetraphenyl-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-9-amine
SMILESCc1cc2c3c(c1)N(c1ccccc1)c1cc(N(c4ccccc4)c4ccccc4)c4ccccc4c1B3c1cc(-c3ccccc3)ccc1O2
InChIInChI=1S/C47H33BN2O/c1-32-28-42-47-45(29-32)51-44-27-26-34(33-16-6-2-7-17-33)30-40(44)48(47)46-39-25-15-14-24-38(39)41(31-43(46)50(42)37-22-12-5-13-23-37)49(35-18-8-3-9-19-35)36-20-10-4-11-21-36/h2-31H,1H3
InChIKeyHJWIUEVSLYDDQF-UHFFFAOYSA-N
XLogP10.69
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.61
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 15-methyl-N,N,12,22-tetraphenyl-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-9-amine with MolForge

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Related Compounds

15-tert-butyl-N,N,12-triphenyl-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19,21,23-undecaen-9-amine
CID 149328639
N,N,12,22-tetraphenyl-18-(4-phenylphenyl)-15-trimethylsilyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine
CID 148600586
15-tert-butyl-N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine;15-tert-butyl-N,N,22-triphenyl-18-(4-phenylphenyl)-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine;15-methyl-9-N,9-N,21-N,21-N,18-pentakis-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene-9,21-diamine;15-methyl-N,N,18-triphenyl-12-oxa-18-aza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaen-9-amine
CID 160799098
9-N,21-N-bis(3-methylphenyl)-9-N,21-N,18-triphenyl-12-oxa-18-aza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene-9,21-diamine;9-N,21-N-bis(4-methylphenyl)-9-N,21-N,18-triphenyl-12-oxa-18-aza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene-9,21-diamine;15-tert-butyl-9-N,9-N,21-N,21-N,18-pentakis-phenyl-12-oxa-18-aza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene-9,21-diamine;15-methyl-9-N,9-N,21-N,21-N,18-pentakis-phenyl-12-oxa-18-aza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene-9,21-diamine
CID 160638279
11-methyl-4,17-diphenyl-14-(2-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 148569799
15-methyl-N,N,22-triphenyl-12,18-dioxa-22-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13,15,17(32),19,21(29),23,25,27,30-tetradecaen-9-amine
CID 149034665
N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine
CID 148670906
15-methyl-9-N,9-N,21-N,21-N,12,18-hexakis-phenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene-9,21-diamine;15-methyl-N,N,12,18,22-pentakis-phenyl-12,18,22-triaza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13,15,17(32),19,21(29),23,25,27,30-tetradecaen-9-amine;15-methyl-N,N,12,18-tetraphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaen-9-amine;15-methyl-N,N,12,21-tetraphenyl-18-(3-phenylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-9-amine
CID 161386257
11-methyl-14-(2-naphthalen-1-yl-4-phenylphenyl)-4,18-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 147174765
23-methyl-N,N-diphenyl-20,26-dioxa-1-boranonacyclo[19.15.1.02,19.04,17.05,10.011,16.025,37.027,36.030,35]heptatriaconta-2,4(17),5,7,9,11,13,15,18,21(37),22,24,27(36),28,30,32,34-heptadecaen-29-amine
CID 147807522
9-N,9-N,21-N,21-N,18-pentakis-phenyl-15-trimethylsilyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene-9,21-diamine
CID 147738536
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

Frequently Asked Questions

What is the IUPAC name of 15-methyl-N,N,12,22-tetraphenyl-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-9-amine?
The IUPAC name of 15-methyl-N,N,12,22-tetraphenyl-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-9-amine (CID 153312339) is 15-methyl-N,N,12,22-tetraphenyl-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-9-amine.
What is the SMILES notation for 15-methyl-N,N,12,22-tetraphenyl-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-9-amine?
The canonical SMILES for 15-methyl-N,N,12,22-tetraphenyl-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-9-amine is Cc1cc2c3c(c1)N(c1ccccc1)c1cc(N(c4ccccc4)c4ccccc4)c4ccccc4c1B3c1cc(-c3ccccc3)ccc1O2.
What is the InChIKey of 15-methyl-N,N,12,22-tetraphenyl-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-9-amine?
The InChIKey is HJWIUEVSLYDDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33BN2O/c1-32-28-42-47-45(29-32)51-44-27-26-34(33-16-6-2-7-17-33)30-40(44)48(47)46-39-25-15-14-24-38(39)41(31-43(46)50(42)37-22-12-5-13-23-37)49(35-18-8-3-9-19-35)36-20-10-4-11-21-36/h2-31H,1H3.
What are the key properties of 15-methyl-N,N,12,22-tetraphenyl-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-9-amine?
15-methyl-N,N,12,22-tetraphenyl-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-9-amine has a molecular weight of 652.61 g/mol, XLogP of 10.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methyl-N,N,12,22-tetraphenyl-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-9-amine is sourced from PubChem (CID 153312339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).