15,27-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-6-[2-[4-[3-cyclohexyl-5-[27-(3,5-dicyclohexylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaen-15-yl]phenyl]cyclohexyl]phenyl]-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4,6,8,10,12,14(23),16(21),17,19,24-dodecaene

C138H124B4N2 — CID 174333559

About 15,27-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-6-[2-[4-[3-cyclohexyl-5-[27-(3,5-dicyclohexylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaen-15-yl]phenyl]cyclohexyl]phenyl]-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4,6,8,10,12,14(23),16(21),17,19,24-dodecaene

15,27-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-6-[2-[4-[3-cyclohexyl-5-[27-(3,5-dicyclohexylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaen-15-yl]phenyl]cyclohexyl]phenyl]-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4,6,8,10,12,14(23),16(21),17,19,24-dodecaene (PubChem CID 174333559) has the molecular formula C138H124B4N2 and a molecular weight of 1853.77 g/mol. Its IUPAC name is 15,27-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-6-[2-[4-[3-cyclohexyl-5-[27-(3,5-dicyclohexylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaen-15-yl]phenyl]cyclohexyl]phenyl]-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4,6,8,10,12,14(23),16(21),17,19,24-dodecaene.

Molecular Properties

• Compound Name: 15,27-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-6-[2-[4-[3-cyclohexyl-5-[27-(3,5-dicyclohexylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaen-15-yl]phenyl]cyclohexyl]phenyl]-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4,6,8,10,12,14(23),16(21),17,19,24-dodecaene
• PubChem CID: 174333559
• Molecular Formula: C138H124B4N2
• Molecular Weight: 1853.77 g/mol
• Exact Mass: 1853.01
• IUPAC Name: 15,27-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-6-[2-[4-[3-cyclohexyl-5-[27-(3,5-dicyclohexylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaen-15-yl]phenyl]cyclohexyl]phenyl]-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4,6,8,10,12,14(23),16(21),17,19,24-dodecaene
• SMILES: Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2B2c3cccc4c3-n3c5c2ccc2c6cccc(-c7ccccc7C7CCC(c8cc(B9c%10cccc%11c%10-n%10c%12c(ccc%13c%14ccccc%14c%14ccc9c%10c%14c%13%12)B%11c9cc(C%10CCCCC%10)cc(C%10CCCCC%10)c9)cc(C9CCCCC9)c8)CC7)c6c6ccc(c3c6c25)B4c2c(-c3c(C)cc(C)cc3C)cccc2-c2c(C)cc(C)cc2C)c(C)c1
• InChI: InChI=1S/C138H124B4N2/c1-77-63-81(5)122(82(6)64-77)110-43-27-44-111(123-83(7)65-78(2)66-84(123)8)131(110)141-116-49-30-50-117-134(116)144-137-120(141)61-57-108-105-42-26-41-104(126(105)109-58-62-121(138(144)130(109)129(108)137)142(117)132-112(124-85(9)67-79(3)68-86(124)10)45-28-46-113(132)125-87(11)69-80(4)70-88(125)12)101-38-23-22-37-100(101)93-53-51-92(52-54-93)97-72-96(91-35-20-15-21-36-91)75-99(76-97)140-115-48-29-47-114-133(115)143-135-118(59-55-106-102-39-24-25-40-103(102)107-56-60-119(140)136(143)128(107)127(106)135)139(114)98-73-94(89-31-16-13-17-32-89)71-95(74-98)90-33-18-14-19-34-90/h22-30,37-50,55-76,89-93H,13-21,31-36,51-54H2,1-12H3
• InChIKey: OXHDHBBJSCSNSU-UHFFFAOYSA-N
• XLogP: 28.31
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1853.77
LogP ≤ 5	28.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15,27-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-6-[2-[4-[3-cyclohexyl-5-[27-(3,5-dicyclohexylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaen-15-yl]phenyl]cyclohexyl]phenyl]-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4,6,8,10,12,14(23),16(21),17,19,24-dodecaene?

The IUPAC name of 15,27-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-6-[2-[4-[3-cyclohexyl-5-[27-(3,5-dicyclohexylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaen-15-yl]phenyl]cyclohexyl]phenyl]-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4,6,8,10,12,14(23),16(21),17,19,24-dodecaene (CID 174333559) is 15,27-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-6-[2-[4-[3-cyclohexyl-5-[27-(3,5-dicyclohexylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaen-15-yl]phenyl]cyclohexyl]phenyl]-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4,6,8,10,12,14(23),16(21),17,19,24-dodecaene.

What is the SMILES notation for 15,27-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-6-[2-[4-[3-cyclohexyl-5-[27-(3,5-dicyclohexylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaen-15-yl]phenyl]cyclohexyl]phenyl]-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4,6,8,10,12,14(23),16(21),17,19,24-dodecaene?

The canonical SMILES for 15,27-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-6-[2-[4-[3-cyclohexyl-5-[27-(3,5-dicyclohexylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaen-15-yl]phenyl]cyclohexyl]phenyl]-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4,6,8,10,12,14(23),16(21),17,19,24-dodecaene is Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2B2c3cccc4c3-n3c5c2ccc2c6cccc(-c7ccccc7C7CCC(c8cc(B9c%10cccc%11c%10-n%10c%12c(ccc%13c%14ccccc%14c%14ccc9c%10c%14c%13%12)B%11c9cc(C%10CCCCC%10)cc(C%10CCCCC%10)c9)cc(C9CCCCC9)c8)CC7)c6c6ccc(c3c6c25)B4c2c(-c3c(C)cc(C)cc3C)cccc2-c2c(C)cc(C)cc2C)c(C)c1.

What is the InChIKey of 15,27-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-6-[2-[4-[3-cyclohexyl-5-[27-(3,5-dicyclohexylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaen-15-yl]phenyl]cyclohexyl]phenyl]-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4,6,8,10,12,14(23),16(21),17,19,24-dodecaene?

The InChIKey is OXHDHBBJSCSNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C138H124B4N2/c1-77-63-81(5)122(82(6)64-77)110-43-27-44-111(123-83(7)65-78(2)66-84(123)8)131(110)141-116-49-30-50-117-134(116)144-137-120(141)61-57-108-105-42-26-41-104(126(105)109-58-62-121(138(144)130(109)129(108)137)142(117)132-112(124-85(9)67-79(3)68-86(124)10)45-28-46-113(132)125-87(11)69-80(4)70-88(125)12)101-38-23-22-37-100(101)93-53-51-92(52-54-93)97-72-96(91-35-20-15-21-36-91)75-99(76-97)140-115-48-29-47-114-133(115)143-135-118(59-55-106-102-39-24-25-40-103(102)107-56-60-119(140)136(143)128(107)127(106)135)139(114)98-73-94(89-31-16-13-17-32-89)71-95(74-98)90-33-18-14-19-34-90/h22-30,37-50,55-76,89-93H,13-21,31-36,51-54H2,1-12H3.

What are the key properties of 15,27-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-6-[2-[4-[3-cyclohexyl-5-[27-(3,5-dicyclohexylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaen-15-yl]phenyl]cyclohexyl]phenyl]-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4,6,8,10,12,14(23),16(21),17,19,24-dodecaene?

15,27-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-6-[2-[4-[3-cyclohexyl-5-[27-(3,5-dicyclohexylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaen-15-yl]phenyl]cyclohexyl]phenyl]-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4,6,8,10,12,14(23),16(21),17,19,24-dodecaene has a molecular weight of 1853.77 g/mol, XLogP of 28.31, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15,27-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-6-[2-[4-[3-cyclohexyl-5-[27-(3,5-dicyclohexylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaen-15-yl]phenyl]cyclohexyl]phenyl]-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4,6,8,10,12,14(23),16(21),17,19,24-dodecaene is sourced from PubChem (CID 174333559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).