8,8,19-trimethyl-28-phenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18(31),19,21(30),22,24,26-tetradecaene

C38H27BN2 — CID 174113532

IUPAC8,8,19-trimethyl-28-phenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18(31),19,21(30),22,24,26-tetradecaene
SMILESCc1cc2c3c4c1c1cc5ccccc5c5c1n4-c1c(cccc1C5(C)C)B3N(c1ccccc1)c1ccccc1-2
InChIInChI=1S/C38H27BN2/c1-22-20-27-26-16-9-10-19-31(26)41(24-13-5-4-6-14-24)39-30-18-11-17-29-36(30)40-35-28(32(22)37(40)34(27)39)21-23-12-7-8-15-25(23)33(35)38(29,2)3/h4-21H,1-3H3
InChIKeyUAPNHKJFDADZAM-UHFFFAOYSA-N
MW522.46 g/mol
LogP8.12
Rot. Bonds1

About 8,8,19-trimethyl-28-phenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18(31),19,21(30),22,24,26-tetradecaene

8,8,19-trimethyl-28-phenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18(31),19,21(30),22,24,26-tetradecaene (PubChem CID 174113532) has the molecular formula C38H27BN2 and a molecular weight of 522.46 g/mol. Its IUPAC name is 8,8,19-trimethyl-28-phenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18(31),19,21(30),22,24,26-tetradecaene.

Molecular Properties

Compound Name8,8,19-trimethyl-28-phenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18(31),19,21(30),22,24,26-tetradecaene
PubChem CID174113532
Molecular FormulaC38H27BN2
Molecular Weight522.46 g/mol
Exact Mass522.23
IUPAC Name8,8,19-trimethyl-28-phenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18(31),19,21(30),22,24,26-tetradecaene
SMILESCc1cc2c3c4c1c1cc5ccccc5c5c1n4-c1c(cccc1C5(C)C)B3N(c1ccccc1)c1ccccc1-2
InChIInChI=1S/C38H27BN2/c1-22-20-27-26-16-9-10-19-31(26)41(24-13-5-4-6-14-24)39-30-18-11-17-29-36(30)40-35-28(32(22)37(40)34(27)39)21-23-12-7-8-15-25(23)33(35)38(29,2)3/h4-21H,1-3H3
InChIKeyUAPNHKJFDADZAM-UHFFFAOYSA-N
XLogP8.12
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.46
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8,8,19-trimethyl-28-phenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18(31),19,21(30),22,24,26-tetradecaene with MolForge

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Related Compounds

8,8-dimethyl-19,28-diphenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18,20,22,24,26,30-tetradecaene
CID 174113533
9,9,17-trimethyl-2,25-diaza-1-boranonacyclo[16.13.2.12,10.03,8.015,32.019,24.025,33.026,31.014,34]tetratriaconta-3,5,7,10,12,14(34),15(32),16,18(33),19,21,23,26,28,30-pentadecaene
CID 174113255
18-(9,9-dimethylfluoren-4-yl)-9-phenyl-1,9-diaza-8-boraoctacyclo[14.13.2.02,7.08,31.010,15.019,30.020,29.021,26]hentriaconta-2,4,6,10,12,14,16,18,20(29),21,23,25,27,30-tetradecaene
CID 174113328
5,5,18,30-tetramethyl-2-(4-methylphenyl)-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16(33),17,19(34),20,22,24,27(32),28,30-pentadecaene
CID 174114548
16,16,19,19,28,28,31,31,37-nonamethyl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(38),2,4,6,8,10,13,15(20),21,25,27(32),33,35(39),36-tetradecaene
CID 174113253
N,N,9-triphenyl-1,9-diaza-8-boraoctacyclo[14.13.2.02,7.08,31.010,15.019,30.020,29.022,27]hentriaconta-2,4,6,10,12,14,16,18,20,22,24,26,28,30-tetradecaen-18-amine
CID 174113307
24,24,36-trimethyl-16-pentyl-20-(4-pentylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.04,9.012,37.013,18.021,33.023,31.025,30.034,38]octatriaconta-1(37),2,4,6,8,10,13(18),14,16,21(33),22,25,27,29,31,34(38),35-heptadecaene
CID 174114403
19-carbazol-9-yl-12,12-dimethyl-1,5-diaza-2-boraundecacyclo[20.14.1.15,13.02,7.03,21.04,18.06,11.026,37.027,36.028,33.017,38]octatriaconta-3,6,8,10,13,15,17(38),18,20,22,24,26(37),27(36),28,30,32,34-heptadecaene
CID 174113512
13,13,24,24,27,27-hexamethyl-33-phenyl-20-(4-phenylphenyl)-2,20-diaza-19-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.023,28.031,35.018,36]hexatriaconta-1(34),3(12),4,6,8,10,14,16,18(36),21,23(28),29,31(35),32-tetradecaene
CID 174123240
3,3,20,20-tetramethyl-27-phenyl-37-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.031,36.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,31,33,35,38-octadecaene
CID 174140052
19-dibenzothiophen-3-yl-12,12-dimethyl-27-oxa-1,5-diaza-2-boradecacyclo[20.11.1.15,13.02,7.03,21.04,18.06,11.026,34.028,33.017,35]pentatriaconta-3,6,8,10,13,15,17(35),18,20,22(34),23,25,28,30,32-pentadecaene
CID 174113513
30,30-dimethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-3,5,7,9(38),10,12,14,16,18,20,22(36),24,26,28,31,33,35(37)-heptadecaene
CID 174126630

Frequently Asked Questions

What is the IUPAC name of 8,8,19-trimethyl-28-phenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18(31),19,21(30),22,24,26-tetradecaene?
The IUPAC name of 8,8,19-trimethyl-28-phenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18(31),19,21(30),22,24,26-tetradecaene (CID 174113532) is 8,8,19-trimethyl-28-phenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18(31),19,21(30),22,24,26-tetradecaene.
What is the SMILES notation for 8,8,19-trimethyl-28-phenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18(31),19,21(30),22,24,26-tetradecaene?
The canonical SMILES for 8,8,19-trimethyl-28-phenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18(31),19,21(30),22,24,26-tetradecaene is Cc1cc2c3c4c1c1cc5ccccc5c5c1n4-c1c(cccc1C5(C)C)B3N(c1ccccc1)c1ccccc1-2.
What is the InChIKey of 8,8,19-trimethyl-28-phenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18(31),19,21(30),22,24,26-tetradecaene?
The InChIKey is UAPNHKJFDADZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27BN2/c1-22-20-27-26-16-9-10-19-31(26)41(24-13-5-4-6-14-24)39-30-18-11-17-29-36(30)40-35-28(32(22)37(40)34(27)39)21-23-12-7-8-15-25(23)33(35)38(29,2)3/h4-21H,1-3H3.
What are the key properties of 8,8,19-trimethyl-28-phenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18(31),19,21(30),22,24,26-tetradecaene?
8,8,19-trimethyl-28-phenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18(31),19,21(30),22,24,26-tetradecaene has a molecular weight of 522.46 g/mol, XLogP of 8.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,19-trimethyl-28-phenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18(31),19,21(30),22,24,26-tetradecaene is sourced from PubChem (CID 174113532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).