20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-24-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),25,27,29,32-pentadecaene

C50H41BN2O — CID 174123919

IUPAC20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-24-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),25,27,29,32-pentadecaene
SMILESCc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4oc5ccccc5c4cc1B3N1c3ccccc3C(C)(C)c3cccc-2c31
InChIInChI=1S/C50H41BN2O/c1-30-25-37-34-18-14-20-39-48(34)53(42-21-12-11-19-38(42)50(39,5)6)51-40-28-36-33-17-10-13-22-45(33)54-46(36)29-43(40)52(44(26-30)47(37)51)41-24-23-32(49(2,3)4)27-35(41)31-15-8-7-9-16-31/h7-29H,1-6H3
InChIKeyZBYMVGUKZBSIQH-UHFFFAOYSA-N
MW696.70 g/mol
LogP12.21
Rot. Bonds2

About 20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-24-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),25,27,29,32-pentadecaene

20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-24-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),25,27,29,32-pentadecaene (PubChem CID 174123919) has the molecular formula C50H41BN2O and a molecular weight of 696.70 g/mol. Its IUPAC name is 20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-24-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),25,27,29,32-pentadecaene.

Molecular Properties

Compound Name20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-24-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),25,27,29,32-pentadecaene
PubChem CID174123919
Molecular FormulaC50H41BN2O
Molecular Weight696.70 g/mol
Exact Mass696.33
IUPAC Name20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-24-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),25,27,29,32-pentadecaene
SMILESCc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4oc5ccccc5c4cc1B3N1c3ccccc3C(C)(C)c3cccc-2c31
InChIInChI=1S/C50H41BN2O/c1-30-25-37-34-18-14-20-39-48(34)53(42-21-12-11-19-38(42)50(39,5)6)51-40-28-36-33-17-10-13-22-45(33)54-46(36)29-43(40)52(44(26-30)47(37)51)41-24-23-32(49(2,3)4)27-35(41)31-15-8-7-9-16-31/h7-29H,1-6H3
InChIKeyZBYMVGUKZBSIQH-UHFFFAOYSA-N
XLogP12.21
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.70
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-24-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),25,27,29,32-pentadecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-11-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene
CID 174123443
23-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-11-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaene
CID 174123440
15-(4-tert-butyl-2-phenylphenyl)-18-methyl-11,33-dioxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene
CID 174125422
19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,22-pentamethylspiro[4-oxa-19,37-diaza-1-boradecacyclo[18.17.1.125,29.02,18.03,15.05,14.07,12.024,38.031,36.037,39]nonatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(38),25(39),26,28,31,33,35-pentadecaene-30,9'-fluorene]
CID 174123951
20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-25-oxa-2,20-diaza-9-sila-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.026,31.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),26,28,30-pentadecaene
CID 174125565
33-(4-tert-butylphenyl)-17-methylspiro[23-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaene-7,9'-fluorene]
CID 174124292
27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-5-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.021,26]octacosa-2,4(12),6,8,10,13,16,18,20(28),21,23,25-dodecaene
CID 174123594
27-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-30-oxa-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),31,33,35,38-octadecaene
CID 174128346
13-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-3-oxa-21-thia-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene
CID 174130541
33-(4-tert-butylphenyl)-7,7-dimethyl-29-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23,25,27,30-pentadecaene
CID 174126300
20-(4-tert-butyl-2-phenylphenyl)-17,26,26,29,29-pentamethyl-9,9-diphenyl-22-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),23,25(30),31-tridecaene
CID 174124547
16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-27-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.020,28.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18,20(28),21,23,25,29-tetradecaene
CID 174126112

Frequently Asked Questions

What is the IUPAC name of 20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-24-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),25,27,29,32-pentadecaene?
The IUPAC name of 20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-24-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),25,27,29,32-pentadecaene (CID 174123919) is 20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-24-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),25,27,29,32-pentadecaene.
What is the SMILES notation for 20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-24-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),25,27,29,32-pentadecaene?
The canonical SMILES for 20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-24-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),25,27,29,32-pentadecaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4oc5ccccc5c4cc1B3N1c3ccccc3C(C)(C)c3cccc-2c31.
What is the InChIKey of 20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-24-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),25,27,29,32-pentadecaene?
The InChIKey is ZBYMVGUKZBSIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H41BN2O/c1-30-25-37-34-18-14-20-39-48(34)53(42-21-12-11-19-38(42)50(39,5)6)51-40-28-36-33-17-10-13-22-45(33)54-46(36)29-43(40)52(44(26-30)47(37)51)41-24-23-32(49(2,3)4)27-35(41)31-15-8-7-9-16-31/h7-29H,1-6H3.
What are the key properties of 20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-24-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),25,27,29,32-pentadecaene?
20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-24-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),25,27,29,32-pentadecaene has a molecular weight of 696.70 g/mol, XLogP of 12.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-24-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),25,27,29,32-pentadecaene is sourced from PubChem (CID 174123919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).