23-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-10,10,36,36-tetramethyl-16,42-bis(2,4,6-trimethylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.12,13.126,40.03,11.04,9.014,19.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3(11),4,6,8,12,14(19),15,17,21(45),22,24,27,29(37),30,32,34,38,40(46),41,43-henicosaene

C88H64BN3 — CID 176825794

About 23-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-10,10,36,36-tetramethyl-16,42-bis(2,4,6-trimethylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.12,13.126,40.03,11.04,9.014,19.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3(11),4,6,8,12,14(19),15,17,21(45),22,24,27,29(37),30,32,34,38,40(46),41,43-henicosaene

23-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-10,10,36,36-tetramethyl-16,42-bis(2,4,6-trimethylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.12,13.126,40.03,11.04,9.014,19.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3(11),4,6,8,12,14(19),15,17,21(45),22,24,27,29(37),30,32,34,38,40(46),41,43-henicosaene (PubChem CID 176825794) has the molecular formula C88H64BN3 and a molecular weight of 1174.31 g/mol. Its IUPAC name is 23-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-10,10,36,36-tetramethyl-16,42-bis(2,4,6-trimethylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.12,13.126,40.03,11.04,9.014,19.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3(11),4,6,8,12,14(19),15,17,21(45),22,24,27,29(37),30,32,34,38,40(46),41,43-henicosaene.

Molecular Properties

• Compound Name: 23-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-10,10,36,36-tetramethyl-16,42-bis(2,4,6-trimethylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.12,13.126,40.03,11.04,9.014,19.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3(11),4,6,8,12,14(19),15,17,21(45),22,24,27,29(37),30,32,34,38,40(46),41,43-henicosaene
• PubChem CID: 176825794
• Molecular Formula: C88H64BN3
• Molecular Weight: 1174.31 g/mol
• Exact Mass: 1173.52
• IUPAC Name: 23-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-10,10,36,36-tetramethyl-16,42-bis(2,4,6-trimethylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.12,13.126,40.03,11.04,9.014,19.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3(11),4,6,8,12,14(19),15,17,21(45),22,24,27,29(37),30,32,34,38,40(46),41,43-henicosaene
• SMILES: Cc1cc(C)c(-c2ccc3c(c2)c2cc4c(c5c2n3-c2cc(-n3c6cccc7c6c6c8c(cccc8ccc63)-c3ccccc3-7)cc3c2B5c2cc(-c5c(C)cc(C)cc5C)cc5c6cc7c(cc6n-3c25)-c2ccccc2C7(C)C)-c2ccccc2C4(C)C)c(C)c1
• InChI: InChI=1S/C88H64BN3/c1-45-33-47(3)77(48(4)34-45)52-30-31-71-62(37-52)65-43-69-80(60-23-14-16-27-67(60)88(69,9)10)84-86(65)91(71)75-40-54(90-72-28-18-25-59-56-21-12-11-20-55(56)58-24-17-19-51-29-32-73(90)82(79(51)58)81(59)72)41-76-83(75)89(84)70-39-53(78-49(5)35-46(2)36-50(78)6)38-64-63-42-68-61(44-74(63)92(76)85(64)70)57-22-13-15-26-66(57)87(68,7)8/h11-44H,1-10H3
• InChIKey: KBBCSXBFBFDEEH-UHFFFAOYSA-N
• XLogP: 20.72
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1174.31
LogP ≤ 5	20.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 23-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-10,10,36,36-tetramethyl-16,42-bis(2,4,6-trimethylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.12,13.126,40.03,11.04,9.014,19.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3(11),4,6,8,12,14(19),15,17,21(45),22,24,27,29(37),30,32,34,38,40(46),41,43-henicosaene?

The IUPAC name of 23-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-10,10,36,36-tetramethyl-16,42-bis(2,4,6-trimethylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.12,13.126,40.03,11.04,9.014,19.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3(11),4,6,8,12,14(19),15,17,21(45),22,24,27,29(37),30,32,34,38,40(46),41,43-henicosaene (CID 176825794) is 23-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-10,10,36,36-tetramethyl-16,42-bis(2,4,6-trimethylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.12,13.126,40.03,11.04,9.014,19.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3(11),4,6,8,12,14(19),15,17,21(45),22,24,27,29(37),30,32,34,38,40(46),41,43-henicosaene.

What is the SMILES notation for 23-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-10,10,36,36-tetramethyl-16,42-bis(2,4,6-trimethylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.12,13.126,40.03,11.04,9.014,19.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3(11),4,6,8,12,14(19),15,17,21(45),22,24,27,29(37),30,32,34,38,40(46),41,43-henicosaene?

The canonical SMILES for 23-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-10,10,36,36-tetramethyl-16,42-bis(2,4,6-trimethylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.12,13.126,40.03,11.04,9.014,19.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3(11),4,6,8,12,14(19),15,17,21(45),22,24,27,29(37),30,32,34,38,40(46),41,43-henicosaene is Cc1cc(C)c(-c2ccc3c(c2)c2cc4c(c5c2n3-c2cc(-n3c6cccc7c6c6c8c(cccc8ccc63)-c3ccccc3-7)cc3c2B5c2cc(-c5c(C)cc(C)cc5C)cc5c6cc7c(cc6n-3c25)-c2ccccc2C7(C)C)-c2ccccc2C4(C)C)c(C)c1.

What is the InChIKey of 23-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-10,10,36,36-tetramethyl-16,42-bis(2,4,6-trimethylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.12,13.126,40.03,11.04,9.014,19.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3(11),4,6,8,12,14(19),15,17,21(45),22,24,27,29(37),30,32,34,38,40(46),41,43-henicosaene?

The InChIKey is KBBCSXBFBFDEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H64BN3/c1-45-33-47(3)77(48(4)34-45)52-30-31-71-62(37-52)65-43-69-80(60-23-14-16-27-67(60)88(69,9)10)84-86(65)91(71)75-40-54(90-72-28-18-25-59-56-21-12-11-20-55(56)58-24-17-19-51-29-32-73(90)82(79(51)58)81(59)72)41-76-83(75)89(84)70-39-53(78-49(5)35-46(2)36-50(78)6)38-64-63-42-68-61(44-74(63)92(76)85(64)70)57-22-13-15-26-66(57)87(68,7)8/h11-44H,1-10H3.

What are the key properties of 23-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-10,10,36,36-tetramethyl-16,42-bis(2,4,6-trimethylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.12,13.126,40.03,11.04,9.014,19.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3(11),4,6,8,12,14(19),15,17,21(45),22,24,27,29(37),30,32,34,38,40(46),41,43-henicosaene?

23-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-10,10,36,36-tetramethyl-16,42-bis(2,4,6-trimethylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.12,13.126,40.03,11.04,9.014,19.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3(11),4,6,8,12,14(19),15,17,21(45),22,24,27,29(37),30,32,34,38,40(46),41,43-henicosaene has a molecular weight of 1174.31 g/mol, XLogP of 20.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-10,10,36,36-tetramethyl-16,42-bis(2,4,6-trimethylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.12,13.126,40.03,11.04,9.014,19.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3(11),4,6,8,12,14(19),15,17,21(45),22,24,27,29(37),30,32,34,38,40(46),41,43-henicosaene is sourced from PubChem (CID 176825794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).