7,7,17,30,30-pentamethyl-33-(4-pentylphenyl)-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.023,31.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),23(31),24,26,28-tetradecaene

C48H47BN2 — CID 174075598

IUPAC7,7,17,30,30-pentamethyl-33-(4-pentylphenyl)-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.023,31.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),23(31),24,26,28-tetradecaene
SMILESCCCCCc1ccc(N2B3c4cccc5c4N(c4ccccc4C5(C)C)c4cc(C)cc(c43)C3=C2C2=C(CC3)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C48H47BN2/c1-7-8-9-15-31-22-24-32(25-23-31)51-45-35(27-26-34-33-16-10-11-17-37(33)48(5,6)43(34)45)36-28-30(2)29-42-44(36)49(51)40-20-14-19-39-46(40)50(42)41-21-13-12-18-38(41)47(39,3)4/h10-14,16-25,28-29H,7-9,15,26-27H2,1-6H3
InChIKeyQBMOZVCZKRDICB-UHFFFAOYSA-N
MW662.73 g/mol
LogP11.03
Rot. Bonds5

About 7,7,17,30,30-pentamethyl-33-(4-pentylphenyl)-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.023,31.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),23(31),24,26,28-tetradecaene

7,7,17,30,30-pentamethyl-33-(4-pentylphenyl)-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.023,31.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),23(31),24,26,28-tetradecaene (PubChem CID 174075598) has the molecular formula C48H47BN2 and a molecular weight of 662.73 g/mol. Its IUPAC name is 7,7,17,30,30-pentamethyl-33-(4-pentylphenyl)-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.023,31.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),23(31),24,26,28-tetradecaene.

Molecular Properties

Compound Name7,7,17,30,30-pentamethyl-33-(4-pentylphenyl)-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.023,31.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),23(31),24,26,28-tetradecaene
PubChem CID174075598
Molecular FormulaC48H47BN2
Molecular Weight662.73 g/mol
Exact Mass662.38
IUPAC Name7,7,17,30,30-pentamethyl-33-(4-pentylphenyl)-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.023,31.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),23(31),24,26,28-tetradecaene
SMILESCCCCCc1ccc(N2B3c4cccc5c4N(c4ccccc4C5(C)C)c4cc(C)cc(c43)C3=C2C2=C(CC3)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C48H47BN2/c1-7-8-9-15-31-22-24-32(25-23-31)51-45-35(27-26-34-33-16-10-11-17-37(33)48(5,6)43(34)45)36-28-30(2)29-42-44(36)49(51)40-20-14-19-39-46(40)50(42)41-21-13-12-18-38(41)47(39,3)4/h10-14,16-25,28-29H,7-9,15,26-27H2,1-6H3
InChIKeyQBMOZVCZKRDICB-UHFFFAOYSA-N
XLogP11.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.73
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7,7,17,30,30-pentamethyl-33-(4-pentylphenyl)-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.023,31.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),23(31),24,26,28-tetradecaene with MolForge

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Related Compounds

6,6,9,9,25,25-hexamethyl-15-pentyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene
CID 174017012
17,27,27-trimethyl-9-oxa-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
CID 174014827
9,9,17,27,27-pentamethyl-9λ4-thia-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
CID 174136485
N,N,16-tris(4-tert-butylphenyl)-9,9,25-trimethyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaen-20-amine
CID 174123299
27-(4-butylphenyl)-3,3,20,20-tetramethyl-36-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene
CID 174140070
7,7,32,32-tetramethyl-17-pentyl-14,34-diaza-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene
CID 174014694
15-(4-butyl-2-phenylphenyl)-6,6,18-trimethyl-24,27-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21(26),22,24-dodecaene
CID 174134370
7,7-dimethyl-17-pentyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.022,27.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),22,24,26,30-pentadecaene
CID 174016749
28-butyl-19-(3,5-diphenylphenyl)-5,5,8,8,12,12-hexamethyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20,22,24,26(32),27,29-dodecaene
CID 174134086
25,25-dimethyl-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5,7,9,11,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene
CID 174015515
36-butyl-9,9,12,12,16,16-hexamethyl-19,26,26-triphenyl-19,33-diaza-20-boradecacyclo[18.17.1.121,25.02,18.05,17.06,15.08,13.027,32.034,38.033,39]nonatriaconta-1(38),2(18),3,5(17),6,8(13),14,21(39),22,24,27,29,31,34,36-pentadecaene
CID 174142896
17-methyl-27,27-diphenyl-9-oxa-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
CID 174017831

Frequently Asked Questions

What is the IUPAC name of 7,7,17,30,30-pentamethyl-33-(4-pentylphenyl)-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.023,31.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),23(31),24,26,28-tetradecaene?
The IUPAC name of 7,7,17,30,30-pentamethyl-33-(4-pentylphenyl)-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.023,31.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),23(31),24,26,28-tetradecaene (CID 174075598) is 7,7,17,30,30-pentamethyl-33-(4-pentylphenyl)-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.023,31.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),23(31),24,26,28-tetradecaene.
What is the SMILES notation for 7,7,17,30,30-pentamethyl-33-(4-pentylphenyl)-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.023,31.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),23(31),24,26,28-tetradecaene?
The canonical SMILES for 7,7,17,30,30-pentamethyl-33-(4-pentylphenyl)-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.023,31.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),23(31),24,26,28-tetradecaene is CCCCCc1ccc(N2B3c4cccc5c4N(c4ccccc4C5(C)C)c4cc(C)cc(c43)C3=C2C2=C(CC3)c3ccccc3C2(C)C)cc1.
What is the InChIKey of 7,7,17,30,30-pentamethyl-33-(4-pentylphenyl)-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.023,31.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),23(31),24,26,28-tetradecaene?
The InChIKey is QBMOZVCZKRDICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47BN2/c1-7-8-9-15-31-22-24-32(25-23-31)51-45-35(27-26-34-33-16-10-11-17-37(33)48(5,6)43(34)45)36-28-30(2)29-42-44(36)49(51)40-20-14-19-39-46(40)50(42)41-21-13-12-18-38(41)47(39,3)4/h10-14,16-25,28-29H,7-9,15,26-27H2,1-6H3.
What are the key properties of 7,7,17,30,30-pentamethyl-33-(4-pentylphenyl)-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.023,31.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),23(31),24,26,28-tetradecaene?
7,7,17,30,30-pentamethyl-33-(4-pentylphenyl)-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.023,31.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),23(31),24,26,28-tetradecaene has a molecular weight of 662.73 g/mol, XLogP of 11.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,17,30,30-pentamethyl-33-(4-pentylphenyl)-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.023,31.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),23(31),24,26,28-tetradecaene is sourced from PubChem (CID 174075598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).