3,3-dimethyl-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-phenyl-21-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene

C68H65BN2O — CID 174018032

IUPAC3,3-dimethyl-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-phenyl-21-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene
SMILESCc1cc2c(cc1N1c3ccc(-c4ccccc4)cc3B3c4c1cc1c(c4-c4cc5oc6ccccc6c5cc4N3c3ccc4c(c3)C(C)(C)CCC4(C)C)C(C)(C)c3ccccc3-1)C(C)(C)CCC2(C)C
InChIInChI=1S/C68H65BN2O/c1-40-33-51-53(67(8,9)32-31-65(51,4)5)39-56(40)70-55-28-25-42(41-19-13-12-14-20-41)34-54(55)69-63-58(70)37-47-44-21-15-17-23-49(44)68(10,11)62(47)61(63)48-38-60-46(45-22-16-18-24-59(45)72-60)36-57(48)71(69)43-26-27-50-52(35-43)66(6,7)30-29-64(50,2)3/h12-28,33-39H,29-32H2,1-11H3
InChIKeyWTGAGKVQNCFXTA-UHFFFAOYSA-N
MW937.09 g/mol
LogP17.27
Rot. Bonds3

About 3,3-dimethyl-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-phenyl-21-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene

3,3-dimethyl-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-phenyl-21-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene (PubChem CID 174018032) has the molecular formula C68H65BN2O and a molecular weight of 937.09 g/mol. Its IUPAC name is 3,3-dimethyl-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-phenyl-21-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene.

Molecular Properties

Compound Name3,3-dimethyl-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-phenyl-21-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene
PubChem CID174018032
Molecular FormulaC68H65BN2O
Molecular Weight937.09 g/mol
Exact Mass936.52
IUPAC Name3,3-dimethyl-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-phenyl-21-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene
SMILESCc1cc2c(cc1N1c3ccc(-c4ccccc4)cc3B3c4c1cc1c(c4-c4cc5oc6ccccc6c5cc4N3c3ccc4c(c3)C(C)(C)CCC4(C)C)C(C)(C)c3ccccc3-1)C(C)(C)CCC2(C)C
InChIInChI=1S/C68H65BN2O/c1-40-33-51-53(67(8,9)32-31-65(51,4)5)39-56(40)70-55-28-25-42(41-19-13-12-14-20-41)34-54(55)69-63-58(70)37-47-44-21-15-17-23-49(44)68(10,11)62(47)61(63)48-38-60-46(45-22-16-18-24-59(45)72-60)36-57(48)71(69)43-26-27-50-52(35-43)66(6,7)30-29-64(50,2)3/h12-28,33-39H,29-32H2,1-11H3
InChIKeyWTGAGKVQNCFXTA-UHFFFAOYSA-N
XLogP17.27
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.09
LogP ≤ 517.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-phenyl-21-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-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

10,10,24,24,27,27-hexamethyl-15-phenyl-31-(4-phenylphenyl)-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19,31-diaza-20-boraoctacyclo[18.11.1.03,11.04,9.012,32.013,18.021,30.023,28]dotriaconta-1(32),2,4,6,8,11,13(18),14,16,21,23(28),29-dodecaene
CID 174127840
3,3,20,20-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.032,37.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,32,34,36,38-octadecaene
CID 174128533
20,20-dimethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5,12-diphenyl-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaene
CID 174127878
17,17,20,20,29,29,32,32-octamethyl-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-25-(4-phenylphenyl)-9-oxa-13,25-diaza-24-boranonacyclo[22.11.1.02,10.03,8.012,36.014,23.016,21.026,35.028,33]hexatriaconta-1(36),2(10),3,5,7,11,14,16(21),22,26,28(33),34-dodecaene
CID 174127855
17,17-dimethyl-27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-31-oxa-9λ4-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.030,38.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28,30(38),32,34,36,39-octadecaene
CID 174140755
26-(4-butyl-2-phenylphenyl)-10,10,31,31-tetramethyl-42-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-22,38-dioxa-26,42-diaza-27-boraundecacyclo[25.15.1.03,11.04,9.012,43.013,25.015,23.016,21.028,41.030,39.032,37]tritetraconta-1(43),2,4,6,8,11,13(25),14,16,18,20,23,28,30(39),32,34,36,40-octadecaene
CID 174140854
10,10-dimethyl-N,N-bis(2-methylphenyl)-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-19-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaen-26-amine
CID 174016012
17,17,20,20-tetramethyl-13,25-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,29-dioxa-13,25-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.014,23.016,21.026,38.028,36.030,35]nonatriaconta-1,4,6,8,10,12(39),14,16(21),22,26(38),27,30,32,34,36-pentadecaene
CID 174017243
21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-3,3-dimethyl-N,N-bis(3-phenylphenyl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaen-16-amine
CID 174128420
27-(4-tert-butylphenyl)-8,8,11,11,37,37-hexamethyl-N-(4-methylphenyl)-N-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaen-24-amine
CID 174132183
N,N-bis(4-tert-butylphenyl)-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-26-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-10-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaen-19-amine
CID 174124064
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

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-phenyl-21-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene?
The IUPAC name of 3,3-dimethyl-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-phenyl-21-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene (CID 174018032) is 3,3-dimethyl-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-phenyl-21-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene.
What is the SMILES notation for 3,3-dimethyl-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-phenyl-21-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene?
The canonical SMILES for 3,3-dimethyl-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-phenyl-21-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene is Cc1cc2c(cc1N1c3ccc(-c4ccccc4)cc3B3c4c1cc1c(c4-c4cc5oc6ccccc6c5cc4N3c3ccc4c(c3)C(C)(C)CCC4(C)C)C(C)(C)c3ccccc3-1)C(C)(C)CCC2(C)C.
What is the InChIKey of 3,3-dimethyl-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-phenyl-21-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene?
The InChIKey is WTGAGKVQNCFXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H65BN2O/c1-40-33-51-53(67(8,9)32-31-65(51,4)5)39-56(40)70-55-28-25-42(41-19-13-12-14-20-41)34-54(55)69-63-58(70)37-47-44-21-15-17-23-49(44)68(10,11)62(47)61(63)48-38-60-46(45-22-16-18-24-59(45)72-60)36-57(48)71(69)43-26-27-50-52(35-43)66(6,7)30-29-64(50,2)3/h12-28,33-39H,29-32H2,1-11H3.
What are the key properties of 3,3-dimethyl-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-phenyl-21-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene?
3,3-dimethyl-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-phenyl-21-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene has a molecular weight of 937.09 g/mol, XLogP of 17.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-phenyl-21-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene is sourced from PubChem (CID 174018032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).