4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-16-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C67H68BN4+ — CID 177264013

IUPAC4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-16-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESCc1cccc2c3ccccc3n3c4c(-c5cc6c7c(c5)N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5B7c5cc(C(C)(C)C)ccc5N6c5ccc(C(C)(C)C)cc5)cccc4[n+](C)c3c12
InChIInChI=1S/C67H68BN4/c1-41-19-17-22-51-50-20-15-16-23-54(50)72-62-49(21-18-24-57(62)69(14)63(72)60(41)51)42-37-58-61-59(38-42)71(48-33-27-44(28-34-48)65(5,6)7)56-36-30-46(67(11,12)13)40-53(56)68(61)52-39-45(66(8,9)10)29-35-55(52)70(58)47-31-25-43(26-32-47)64(2,3)4/h15-40H,1-14H3/q+1
InChIKeyYARPWQNEAJWYAH-UHFFFAOYSA-N
MW940.12 g/mol
LogP15.47
Rot. Bonds3

About 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-16-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-16-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 177264013) has the molecular formula C67H68BN4+ and a molecular weight of 940.12 g/mol. Its IUPAC name is 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-16-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-16-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
PubChem CID177264013
Molecular FormulaC67H68BN4+
Molecular Weight940.12 g/mol
Exact Mass939.55
IUPAC Name4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-16-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESCc1cccc2c3ccccc3n3c4c(-c5cc6c7c(c5)N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5B7c5cc(C(C)(C)C)ccc5N6c5ccc(C(C)(C)C)cc5)cccc4[n+](C)c3c12
InChIInChI=1S/C67H68BN4/c1-41-19-17-22-51-50-20-15-16-23-54(50)72-62-49(21-18-24-57(62)69(14)63(72)60(41)51)42-37-58-61-59(38-42)71(48-33-27-44(28-34-48)65(5,6)7)56-36-30-46(67(11,12)13)40-53(56)68(61)52-39-45(66(8,9)10)29-35-55(52)70(58)47-31-25-43(26-32-47)64(2,3)4/h15-40H,1-14H3/q+1
InChIKeyYARPWQNEAJWYAH-UHFFFAOYSA-N
XLogP15.47
TPSA14.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.12
LogP ≤ 515.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-16-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene with MolForge

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Related Compounds

4,9,23,28-tetratert-butyl-16-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-16-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
CID 177263868
6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
CID 177264234
4,18-ditert-butyl-11-(9-phenylcarbazol-1-yl)-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 164936352
4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-6-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 177263623
4,9,23,29-tetratert-butyl-16-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-26-thia-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene
CID 177264098
6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[3-[2,6-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)benzimidazol-1-ium-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene
CID 177264265
4-tert-butyl-8,14-bis(4-carbazol-9-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 153497436
4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 164840921
4-tert-butyl-14-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-8-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 170663024
6,11,17-tritert-butyl-24-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
CID 177264240
5,19,25-tritert-butyl-12-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-22,22-dimethyl-9-oxa-15-aza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10,12,14(28),16(21),17,19,23(27),24-dodecaene
CID 177263711
4,17-ditert-butyl-13-(4-tert-butylphenyl)-10-carbazol-9-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 174008197

Frequently Asked Questions

What is the IUPAC name of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-16-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The IUPAC name of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-16-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 177264013) is 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-16-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.
What is the SMILES notation for 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-16-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The canonical SMILES for 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-16-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is Cc1cccc2c3ccccc3n3c4c(-c5cc6c7c(c5)N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5B7c5cc(C(C)(C)C)ccc5N6c5ccc(C(C)(C)C)cc5)cccc4[n+](C)c3c12.
What is the InChIKey of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-16-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The InChIKey is YARPWQNEAJWYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H68BN4/c1-41-19-17-22-51-50-20-15-16-23-54(50)72-62-49(21-18-24-57(62)69(14)63(72)60(41)51)42-37-58-61-59(38-42)71(48-33-27-44(28-34-48)65(5,6)7)56-36-30-46(67(11,12)13)40-53(56)68(61)52-39-45(66(8,9)10)29-35-55(52)70(58)47-31-25-43(26-32-47)64(2,3)4/h15-40H,1-14H3/q+1.
What are the key properties of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-16-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-16-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 940.12 g/mol, XLogP of 15.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-16-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 177264013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).