4,9,23,28-tetratert-butyl-15,16,17-tris(3,6-ditert-butylcarbazol-9-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene

C106H118BN5 — CID 164666097

IUPAC4,9,23,28-tetratert-butyl-15,16,17-tris(3,6-ditert-butylcarbazol-9-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c2c3c(c1-n1c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc41)-n1c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc(c41)B3c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13
InChIInChI=1S/C106H118BN5/c1-97(2,3)59-31-39-81-69(47-59)70-48-60(98(4,5)6)32-40-82(70)108(81)94-92-89-93(95(109-83-41-33-61(99(7,8)9)49-71(83)72-50-62(100(10,11)12)34-42-84(72)109)96(94)110-85-43-35-63(101(13,14)15)51-73(85)74-52-64(102(16,17)18)36-44-86(74)110)112-88-46-38-66(104(22,23)24)54-76(88)78-56-68(106(28,29)30)58-80(91(78)112)107(89)79-57-67(105(25,26)27)55-77-75-53-65(103(19,20)21)37-45-87(75)111(92)90(77)79/h31-58H,1-30H3
InChIKeyNDKVNXKDTNOEPO-UHFFFAOYSA-N
MW1472.96 g/mol
LogP27.29
Rot. Bonds3

About 4,9,23,28-tetratert-butyl-15,16,17-tris(3,6-ditert-butylcarbazol-9-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene

4,9,23,28-tetratert-butyl-15,16,17-tris(3,6-ditert-butylcarbazol-9-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene (PubChem CID 164666097) has the molecular formula C106H118BN5 and a molecular weight of 1472.96 g/mol. Its IUPAC name is 4,9,23,28-tetratert-butyl-15,16,17-tris(3,6-ditert-butylcarbazol-9-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene.

Molecular Properties

Compound Name4,9,23,28-tetratert-butyl-15,16,17-tris(3,6-ditert-butylcarbazol-9-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene
PubChem CID164666097
Molecular FormulaC106H118BN5
Molecular Weight1472.96 g/mol
Exact Mass1471.95
IUPAC Name4,9,23,28-tetratert-butyl-15,16,17-tris(3,6-ditert-butylcarbazol-9-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c2c3c(c1-n1c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc41)-n1c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc(c41)B3c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13
InChIInChI=1S/C106H118BN5/c1-97(2,3)59-31-39-81-69(47-59)70-48-60(98(4,5)6)32-40-82(70)108(81)94-92-89-93(95(109-83-41-33-61(99(7,8)9)49-71(83)72-50-62(100(10,11)12)34-42-84(72)109)96(94)110-85-43-35-63(101(13,14)15)51-73(85)74-52-64(102(16,17)18)36-44-86(74)110)112-88-46-38-66(104(22,23)24)54-76(88)78-56-68(106(28,29)30)58-80(91(78)112)107(89)79-57-67(105(25,26)27)55-77-75-53-65(103(19,20)21)37-45-87(75)111(92)90(77)79/h31-58H,1-30H3
InChIKeyNDKVNXKDTNOEPO-UHFFFAOYSA-N
XLogP27.29
TPSA24.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001472.96
LogP ≤ 527.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,9,23,28-tetratert-butyl-15,16,17-tris(3,6-ditert-butylcarbazol-9-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,9,23,28-tetratert-butyl-15,16,17-tris(3,6-ditert-butylcarbazol-9-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene?
The IUPAC name of 4,9,23,28-tetratert-butyl-15,16,17-tris(3,6-ditert-butylcarbazol-9-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene (CID 164666097) is 4,9,23,28-tetratert-butyl-15,16,17-tris(3,6-ditert-butylcarbazol-9-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene.
What is the SMILES notation for 4,9,23,28-tetratert-butyl-15,16,17-tris(3,6-ditert-butylcarbazol-9-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene?
The canonical SMILES for 4,9,23,28-tetratert-butyl-15,16,17-tris(3,6-ditert-butylcarbazol-9-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c2c3c(c1-n1c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc41)-n1c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc(c41)B3c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13.
What is the InChIKey of 4,9,23,28-tetratert-butyl-15,16,17-tris(3,6-ditert-butylcarbazol-9-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene?
The InChIKey is NDKVNXKDTNOEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H118BN5/c1-97(2,3)59-31-39-81-69(47-59)70-48-60(98(4,5)6)32-40-82(70)108(81)94-92-89-93(95(109-83-41-33-61(99(7,8)9)49-71(83)72-50-62(100(10,11)12)34-42-84(72)109)96(94)110-85-43-35-63(101(13,14)15)51-73(85)74-52-64(102(16,17)18)36-44-86(74)110)112-88-46-38-66(104(22,23)24)54-76(88)78-56-68(106(28,29)30)58-80(91(78)112)107(89)79-57-67(105(25,26)27)55-77-75-53-65(103(19,20)21)37-45-87(75)111(92)90(77)79/h31-58H,1-30H3.
What are the key properties of 4,9,23,28-tetratert-butyl-15,16,17-tris(3,6-ditert-butylcarbazol-9-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene?
4,9,23,28-tetratert-butyl-15,16,17-tris(3,6-ditert-butylcarbazol-9-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene has a molecular weight of 1472.96 g/mol, XLogP of 27.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,23,28-tetratert-butyl-15,16,17-tris(3,6-ditert-butylcarbazol-9-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene is sourced from PubChem (CID 164666097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).