6,6,9,9-tetramethyl-15-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-13,37-dioxa-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.03,12.05,10.016,40.017,22.030,38.031,36.039,41]hentetraconta-2(14),3,5(10),11,16(40),17,19,21,23,25,27,29(41),30(38),31,33,35-hexadecaene

C55H51BN2O2 — CID 174014891

IUPAC6,6,9,9-tetramethyl-15-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-13,37-dioxa-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.03,12.05,10.016,40.017,22.030,38.031,36.039,41]hentetraconta-2(14),3,5(10),11,16(40),17,19,21,23,25,27,29(41),30(38),31,33,35-hexadecaene
SMILESCc1c(N2c3oc4cc5c(cc4c3B3c4c(cc6ccccc6c42)-c2cccc4c6c7ccccc7oc6n3c24)C(C)(C)CCC5(C)C)ccc2c1C(C)(C)CCC2(C)C
InChIInChI=1S/C55H51BN2O2/c1-30-41(22-21-38-45(30)55(8,9)26-25-52(38,2)3)57-49-32-16-11-10-15-31(32)27-36-33-18-14-19-35-44-34-17-12-13-20-42(34)59-50(44)58(48(33)35)56(46(36)49)47-37-28-39-40(29-43(37)60-51(47)57)54(6,7)24-23-53(39,4)5/h10-22,27-29H,23-26H2,1-9H3
InChIKeyPVZFMNSRAPGPDA-UHFFFAOYSA-N
MW782.84 g/mol
LogP13.86
Rot. Bonds1

About 6,6,9,9-tetramethyl-15-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-13,37-dioxa-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.03,12.05,10.016,40.017,22.030,38.031,36.039,41]hentetraconta-2(14),3,5(10),11,16(40),17,19,21,23,25,27,29(41),30(38),31,33,35-hexadecaene

6,6,9,9-tetramethyl-15-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-13,37-dioxa-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.03,12.05,10.016,40.017,22.030,38.031,36.039,41]hentetraconta-2(14),3,5(10),11,16(40),17,19,21,23,25,27,29(41),30(38),31,33,35-hexadecaene (PubChem CID 174014891) has the molecular formula C55H51BN2O2 and a molecular weight of 782.84 g/mol. Its IUPAC name is 6,6,9,9-tetramethyl-15-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-13,37-dioxa-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.03,12.05,10.016,40.017,22.030,38.031,36.039,41]hentetraconta-2(14),3,5(10),11,16(40),17,19,21,23,25,27,29(41),30(38),31,33,35-hexadecaene.

Molecular Properties

Compound Name6,6,9,9-tetramethyl-15-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-13,37-dioxa-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.03,12.05,10.016,40.017,22.030,38.031,36.039,41]hentetraconta-2(14),3,5(10),11,16(40),17,19,21,23,25,27,29(41),30(38),31,33,35-hexadecaene
PubChem CID174014891
Molecular FormulaC55H51BN2O2
Molecular Weight782.84 g/mol
Exact Mass782.40
IUPAC Name6,6,9,9-tetramethyl-15-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-13,37-dioxa-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.03,12.05,10.016,40.017,22.030,38.031,36.039,41]hentetraconta-2(14),3,5(10),11,16(40),17,19,21,23,25,27,29(41),30(38),31,33,35-hexadecaene
SMILESCc1c(N2c3oc4cc5c(cc4c3B3c4c(cc6ccccc6c42)-c2cccc4c6c7ccccc7oc6n3c24)C(C)(C)CCC5(C)C)ccc2c1C(C)(C)CCC2(C)C
InChIInChI=1S/C55H51BN2O2/c1-30-41(22-21-38-45(30)55(8,9)26-25-52(38,2)3)57-49-32-16-11-10-15-31(32)27-36-33-18-14-19-35-44-34-17-12-13-20-42(34)59-50(44)58(48(33)35)56(46(36)49)47-37-28-39-40(29-43(37)60-51(47)57)54(6,7)24-23-53(39,4)5/h10-22,27-29H,23-26H2,1-9H3
InChIKeyPVZFMNSRAPGPDA-UHFFFAOYSA-N
XLogP13.86
TPSA34.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.84
LogP ≤ 513.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,6,9,9-tetramethyl-15-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-13,37-dioxa-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.03,12.05,10.016,40.017,22.030,38.031,36.039,41]hentetraconta-2(14),3,5(10),11,16(40),17,19,21,23,25,27,29(41),30(38),31,33,35-hexadecaene 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

7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-3-thia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,13.06,11.016,40.017,22.030,38.032,37.039,41]hentetraconta-2(14),4,6(11),12,16(40),17,19,21,23,25,27,29(41),30(38),32,34,36-hexadecaene
CID 174014861
23-(4-tert-butylphenyl)-29,29,32,32-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,36-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.016,21.025,37.026,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,18,20,25(37),26,28(33),34-pentadecaene
CID 174129761
10,28-dioxa-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.019,24.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17,19,21,23,25(41),27(35),29,31,33,36,38,40(42)-nonadecaene
CID 174015459
26-(4-tert-butyl-2-phenylphenyl)-4-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.05,10.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),5,7,9,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaene
CID 174126842
19,30,30-trimethyl-4-oxa-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene
CID 174125784
7,7,10,10,18-pentamethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-3-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,13.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2(14),4,6(11),12,16,18,20(36),21,23,25(37),26(34),28,30,32-tetradecaene
CID 174015786
16-methyl-31-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,7,9,11,14,16,18(34),19,21,23(35),24(32),25,27,29-hexadecaene
CID 174015101
7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-18-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(44),28,30,32(45),33,35,37,39,41-octadecaene
CID 174016851
20-(4-tert-butylphenyl)-27,27,30,30-tetramethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23-oxa-20,35-diaza-21-boranonacyclo[19.14.1.02,7.09,36.010,19.012,17.022,34.024,33.026,31]hexatriaconta-1(36),2,4,6,8,10,12,14,16,18,22(34),24,26(31),32-tetradecaene
CID 174138537
7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,36-diaza-1-boradecacyclo[18.16.1.121,25.02,14.04,13.06,11.016,37.026,35.027,32.036,38]octatriaconta-2(14),4,6(11),12,16,18,20(37),21,23,25(38),26(35),27,29,31,33-pentadecaene
CID 174015721
3,3,7,7,10,10-hexamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,40-diaza-1-boraundecacyclo[22.16.1.125,29.02,14.04,13.06,11.016,41.017,22.030,39.032,37.040,42]dotetraconta-2(14),4,6(11),12,16(41),17,19,21,23,25,27,29(42),30,32,34,36,38-heptadecaene
CID 174016558
7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-3,40-dithia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,13.06,11.016,43.017,25.019,24.033,41.034,39.042,44]tetratetraconta-2(14),4,6(11),12,16,19,21,23,25,27(43),28,30,32(44),33(41),34,36,38-heptadecaene
CID 174129625

Frequently Asked Questions

What is the IUPAC name of 6,6,9,9-tetramethyl-15-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-13,37-dioxa-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.03,12.05,10.016,40.017,22.030,38.031,36.039,41]hentetraconta-2(14),3,5(10),11,16(40),17,19,21,23,25,27,29(41),30(38),31,33,35-hexadecaene?
The IUPAC name of 6,6,9,9-tetramethyl-15-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-13,37-dioxa-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.03,12.05,10.016,40.017,22.030,38.031,36.039,41]hentetraconta-2(14),3,5(10),11,16(40),17,19,21,23,25,27,29(41),30(38),31,33,35-hexadecaene (CID 174014891) is 6,6,9,9-tetramethyl-15-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-13,37-dioxa-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.03,12.05,10.016,40.017,22.030,38.031,36.039,41]hentetraconta-2(14),3,5(10),11,16(40),17,19,21,23,25,27,29(41),30(38),31,33,35-hexadecaene.
What is the SMILES notation for 6,6,9,9-tetramethyl-15-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-13,37-dioxa-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.03,12.05,10.016,40.017,22.030,38.031,36.039,41]hentetraconta-2(14),3,5(10),11,16(40),17,19,21,23,25,27,29(41),30(38),31,33,35-hexadecaene?
The canonical SMILES for 6,6,9,9-tetramethyl-15-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-13,37-dioxa-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.03,12.05,10.016,40.017,22.030,38.031,36.039,41]hentetraconta-2(14),3,5(10),11,16(40),17,19,21,23,25,27,29(41),30(38),31,33,35-hexadecaene is Cc1c(N2c3oc4cc5c(cc4c3B3c4c(cc6ccccc6c42)-c2cccc4c6c7ccccc7oc6n3c24)C(C)(C)CCC5(C)C)ccc2c1C(C)(C)CCC2(C)C.
What is the InChIKey of 6,6,9,9-tetramethyl-15-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-13,37-dioxa-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.03,12.05,10.016,40.017,22.030,38.031,36.039,41]hentetraconta-2(14),3,5(10),11,16(40),17,19,21,23,25,27,29(41),30(38),31,33,35-hexadecaene?
The InChIKey is PVZFMNSRAPGPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H51BN2O2/c1-30-41(22-21-38-45(30)55(8,9)26-25-52(38,2)3)57-49-32-16-11-10-15-31(32)27-36-33-18-14-19-35-44-34-17-12-13-20-42(34)59-50(44)58(48(33)35)56(46(36)49)47-37-28-39-40(29-43(37)60-51(47)57)54(6,7)24-23-53(39,4)5/h10-22,27-29H,23-26H2,1-9H3.
What are the key properties of 6,6,9,9-tetramethyl-15-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-13,37-dioxa-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.03,12.05,10.016,40.017,22.030,38.031,36.039,41]hentetraconta-2(14),3,5(10),11,16(40),17,19,21,23,25,27,29(41),30(38),31,33,35-hexadecaene?
6,6,9,9-tetramethyl-15-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-13,37-dioxa-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.03,12.05,10.016,40.017,22.030,38.031,36.039,41]hentetraconta-2(14),3,5(10),11,16(40),17,19,21,23,25,27,29(41),30(38),31,33,35-hexadecaene has a molecular weight of 782.84 g/mol, XLogP of 13.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,9,9-tetramethyl-15-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-13,37-dioxa-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.03,12.05,10.016,40.017,22.030,38.031,36.039,41]hentetraconta-2(14),3,5(10),11,16(40),17,19,21,23,25,27,29(41),30(38),31,33,35-hexadecaene is sourced from PubChem (CID 174014891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).