32-(4-tert-butyl-2-phenylphenyl)-16,21,21-trimethyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20(28),22,24,26,29-pentadecaene

C50H41BN2 — CID 174125305

IUPAC32-(4-tert-butyl-2-phenylphenyl)-16,21,21-trimethyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20(28),22,24,26,29-pentadecaene
SMILESCc1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc3c(c1-2)C(C)(C)c1ccccc1-3
InChIInChI=1S/C50H41BN2/c1-30-27-38-45-43(26-24-35-33-17-10-12-20-39(33)50(5,6)46(35)45)53(42-25-23-32(49(2,3)4)29-37(42)31-15-8-7-9-16-31)51-40-21-14-19-36-34-18-11-13-22-41(34)52(48(36)40)44(28-30)47(38)51/h7-29H,1-6H3
InChIKeyUKTGLKINAPDZLD-UHFFFAOYSA-N
MW680.70 g/mol
LogP11.60
Rot. Bonds2

About 32-(4-tert-butyl-2-phenylphenyl)-16,21,21-trimethyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20(28),22,24,26,29-pentadecaene

32-(4-tert-butyl-2-phenylphenyl)-16,21,21-trimethyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20(28),22,24,26,29-pentadecaene (PubChem CID 174125305) has the molecular formula C50H41BN2 and a molecular weight of 680.70 g/mol. Its IUPAC name is 32-(4-tert-butyl-2-phenylphenyl)-16,21,21-trimethyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20(28),22,24,26,29-pentadecaene.

Molecular Properties

Compound Name32-(4-tert-butyl-2-phenylphenyl)-16,21,21-trimethyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20(28),22,24,26,29-pentadecaene
PubChem CID174125305
Molecular FormulaC50H41BN2
Molecular Weight680.70 g/mol
Exact Mass680.34
IUPAC Name32-(4-tert-butyl-2-phenylphenyl)-16,21,21-trimethyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20(28),22,24,26,29-pentadecaene
SMILESCc1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc3c(c1-2)C(C)(C)c1ccccc1-3
InChIInChI=1S/C50H41BN2/c1-30-27-38-45-43(26-24-35-33-17-10-12-20-39(33)50(5,6)46(35)45)53(42-25-23-32(49(2,3)4)29-37(42)31-15-8-7-9-16-31)51-40-21-14-19-36-34-18-11-13-22-41(34)52(48(36)40)44(28-30)47(38)51/h7-29H,1-6H3
InChIKeyUKTGLKINAPDZLD-UHFFFAOYSA-N
XLogP11.60
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.70
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 32-(4-tert-butyl-2-phenylphenyl)-16,21,21-trimethyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20(28),22,24,26,29-pentadecaene with MolForge

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Related Compounds

6-tert-butyl-9-(4-tert-butyl-2-phenylphenyl)-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene
CID 164771241
32-(2,4-dimethylphenyl)-29,29-dimethyl-N,N-diphenyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaen-16-amine
CID 174125345
19-(4-tert-butyl-2-phenylphenyl)-16-methylspiro[13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20(32),21(29),22,24,26,30-pentadecaene-28,9'-thioxanthene]
CID 176650761
15-(4-tert-butyl-2-phenylphenyl)-11,11,18,27,27-pentamethyl-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene
CID 174125479
22,27-ditert-butyl-2-(9,9-dimethylfluoren-3-yl)-15-phenyl-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.06,11.013,30.019,24.029,31]hentriaconta-3(12),4,6,8,10,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene
CID 174127532
19,35-bis(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-24,31-dithia-19,35-diaza-20-boranonacyclo[18.15.1.03,11.04,9.012,36.013,18.021,34.023,32.025,30]hexatriaconta-1(36),2,4,6,8,11,13,15,17,21,23(32),25,27,29,33-pentadecaene
CID 174129398
34-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11,11,23,23-tetramethyl-N,N-diphenyl-8,34-diaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.021,33.022,30.024,29]pentatriaconta-2(7),3,5,9(35),10(18),12,14,16,19,21(33),22(30),24,26,28,31-pentadecaen-4-amine
CID 174128525
23-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-10,10,18-trimethyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene
CID 174123478
36-tert-butyl-20-(2-methylphenyl)-15,20,33-triaza-21-boraundecacyclo[19.16.1.14,8.122,26.02,19.03,16.09,14.027,32.034,38.015,40.033,39]tetraconta-1(38),2(19),3(16),4,6,8(40),9,11,13,17,22(39),23,25,27,29,31,34,36-octadecaene
CID 174125320
13,13,30-trimethyl-2-(4-methylphenyl)-N,N-diphenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27(32),28,30,33-pentadecaen-18-amine
CID 174114592
19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-10,10,30,30-tetramethyl-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,8,11,13,15,17,21,23(31),24,26,28,32-pentadecaene
CID 174128318
19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-10-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.025,30]pentatriaconta-1(35),2,4,6,8,11,13,15,17,21(33),22,24(32),25,27,29-pentadecaene
CID 174128224

Frequently Asked Questions

What is the IUPAC name of 32-(4-tert-butyl-2-phenylphenyl)-16,21,21-trimethyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20(28),22,24,26,29-pentadecaene?
The IUPAC name of 32-(4-tert-butyl-2-phenylphenyl)-16,21,21-trimethyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20(28),22,24,26,29-pentadecaene (CID 174125305) is 32-(4-tert-butyl-2-phenylphenyl)-16,21,21-trimethyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20(28),22,24,26,29-pentadecaene.
What is the SMILES notation for 32-(4-tert-butyl-2-phenylphenyl)-16,21,21-trimethyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20(28),22,24,26,29-pentadecaene?
The canonical SMILES for 32-(4-tert-butyl-2-phenylphenyl)-16,21,21-trimethyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20(28),22,24,26,29-pentadecaene is Cc1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc3c(c1-2)C(C)(C)c1ccccc1-3.
What is the InChIKey of 32-(4-tert-butyl-2-phenylphenyl)-16,21,21-trimethyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20(28),22,24,26,29-pentadecaene?
The InChIKey is UKTGLKINAPDZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H41BN2/c1-30-27-38-45-43(26-24-35-33-17-10-12-20-39(33)50(5,6)46(35)45)53(42-25-23-32(49(2,3)4)29-37(42)31-15-8-7-9-16-31)51-40-21-14-19-36-34-18-11-13-22-41(34)52(48(36)40)44(28-30)47(38)51/h7-29H,1-6H3.
What are the key properties of 32-(4-tert-butyl-2-phenylphenyl)-16,21,21-trimethyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20(28),22,24,26,29-pentadecaene?
32-(4-tert-butyl-2-phenylphenyl)-16,21,21-trimethyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20(28),22,24,26,29-pentadecaene has a molecular weight of 680.70 g/mol, XLogP of 11.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 32-(4-tert-butyl-2-phenylphenyl)-16,21,21-trimethyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20(28),22,24,26,29-pentadecaene is sourced from PubChem (CID 174125305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).