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

C52H53BN2 — CID 174017012

IUPAC6,6,9,9,25,25-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
SMILESCCCCCc1cc2c3c(c1)N1c4ccccc4C(C)(C)c4cccc(c41)B3N(c1ccc(-c3ccccc3)cc1)c1cc3c(cc1-2)C(C)(C)CCC3(C)C
InChIInChI=1S/C52H53BN2/c1-8-9-11-17-34-30-39-38-32-42-43(51(4,5)29-28-50(42,2)3)33-46(38)55(37-26-24-36(25-27-37)35-18-12-10-13-19-35)53-44-22-16-21-41-49(44)54(47(31-34)48(39)53)45-23-15-14-20-40(45)52(41,6)7/h10,12-16,18-27,30-33H,8-9,11,17,28-29H2,1-7H3
InChIKeyPMAOXACSYCKPSN-UHFFFAOYSA-N
MW716.82 g/mol
LogP12.78
Rot. Bonds6

About 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

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 (PubChem CID 174017012) has the molecular formula C52H53BN2 and a molecular weight of 716.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,6,9,9,25,25-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
PubChem CID174017012
Molecular FormulaC52H53BN2
Molecular Weight716.82 g/mol
Exact Mass716.43
IUPAC Name6,6,9,9,25,25-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
SMILESCCCCCc1cc2c3c(c1)N1c4ccccc4C(C)(C)c4cccc(c41)B3N(c1ccc(-c3ccccc3)cc1)c1cc3c(cc1-2)C(C)(C)CCC3(C)C
InChIInChI=1S/C52H53BN2/c1-8-9-11-17-34-30-39-38-32-42-43(51(4,5)29-28-50(42,2)3)33-46(38)55(37-26-24-36(25-27-37)35-18-12-10-13-19-35)53-44-22-16-21-41-49(44)54(47(31-34)48(39)53)45-23-15-14-20-40(45)52(41,6)7/h10,12-16,18-27,30-33H,8-9,11,17,28-29H2,1-7H3
InChIKeyPMAOXACSYCKPSN-UHFFFAOYSA-N
XLogP12.78
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.82
LogP ≤ 512.78
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 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 with MolForge

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Related Compounds

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
15-(2,6-dimethylphenyl)-6,6,9,9,25,25-hexamethyl-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 174017021
13,13,24,24,27,27-hexamethyl-33-phenyl-20-(4-phenylphenyl)-2,20-diaza-19-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.023,28.031,35.018,36]hexatriaconta-1(34),3(12),4,6,8,10,14,16,18(36),21,23(28),29,31(35),32-tetradecaene
CID 174123240
6,6,9,9-tetramethyl-15,25,25-triphenyl-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 174123290
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
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
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
5,5,8,8,12,12,28-heptamethyl-23-phenyl-19-(3-phenylphenyl)-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(25),21,23,26(32),27,29-dodecaene
CID 174016958
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
7,7,22,22-tetramethyl-17-phenyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),23,25,27,30-pentadecaene
CID 174018136
15-butyl-18-(4-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene
CID 174134415
N,N-bis(4-butylphenyl)-5,5,8,8-tetramethyl-12,12,28-triphenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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(25),21,23,26(32),27,29-dodecaen-23-amine
CID 174142756

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCc1cc2c3c(c1)N1c4ccccc4C(C)(C)c4cccc(c41)B3N(c1ccc(-c3ccccc3)cc1)c1cc3c(cc1-2)C(C)(C)CCC3(C)C.
What is the InChIKey of 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?
The InChIKey is PMAOXACSYCKPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H53BN2/c1-8-9-11-17-34-30-39-38-32-42-43(51(4,5)29-28-50(42,2)3)33-46(38)55(37-26-24-36(25-27-37)35-18-12-10-13-19-35)53-44-22-16-21-41-49(44)54(47(31-34)48(39)53)45-23-15-14-20-40(45)52(41,6)7/h10,12-16,18-27,30-33H,8-9,11,17,28-29H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 716.82 g/mol, XLogP of 12.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174017012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).