5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-2-yl)phenyl]-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

C130H87BN4O4 — CID 177265887

IUPAC5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-2-yl)phenyl]-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
SMILESCC(C)(C)c1cc(-c2ccc3oc4ccccc4c3c2)c(N2c3cc(-n4c5ccc6cccc7c8cccc9ccc4c(c98)c5c67)ccc3B3c4ccc(-n5c6ccc7cccc8c9cccc%10ccc5c(c%109)c6c78)cc4N(c4c(-c5ccc6oc7ccccc7c6c5)cc(C(C)(C)C)cc4-c4ccc5oc6ccccc6c5c4)c4cc(C(C)(C)C)cc2c43)c(-c2ccc3oc4ccccc4c3c2)c1
InChIInChI=1S/C130H87BN4O4/c1-128(2,3)78-62-91(74-42-54-113-95(58-74)83-26-10-14-34-109(83)136-113)126(92(63-78)75-43-55-114-96(59-75)84-27-11-15-35-110(84)137-114)134-105-68-81(132-101-50-38-70-22-18-30-87-88-31-19-23-71-39-51-102(132)122(118(71)88)121(101)117(70)87)46-48-99(105)131-100-49-47-82(133-103-52-40-72-24-20-32-89-90-33-21-25-73-41-53-104(133)124(120(73)90)123(103)119(72)89)69-106(100)135(108-67-80(130(7,8)9)66-107(134)125(108)131)127-93(76-44-56-115-97(60-76)85-28-12-16-36-111(85)138-115)64-79(129(4,5)6)65-94(127)77-45-57-116-98(61-77)86-29-13-17-37-112(86)139-116/h10-69H,1-9H3
InChIKeyHUFHPGSPKBWEOM-UHFFFAOYSA-N
MW1779.96 g/mol
LogP34.79
Rot. Bonds8

About 5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-2-yl)phenyl]-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

5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-2-yl)phenyl]-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 177265887) has the molecular formula C130H87BN4O4 and a molecular weight of 1779.96 g/mol. Its IUPAC name is 5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-2-yl)phenyl]-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 Name5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-2-yl)phenyl]-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 CID177265887
Molecular FormulaC130H87BN4O4
Molecular Weight1779.96 g/mol
Exact Mass1778.68
IUPAC Name5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-2-yl)phenyl]-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
SMILESCC(C)(C)c1cc(-c2ccc3oc4ccccc4c3c2)c(N2c3cc(-n4c5ccc6cccc7c8cccc9ccc4c(c98)c5c67)ccc3B3c4ccc(-n5c6ccc7cccc8c9cccc%10ccc5c(c%109)c6c78)cc4N(c4c(-c5ccc6oc7ccccc7c6c5)cc(C(C)(C)C)cc4-c4ccc5oc6ccccc6c5c4)c4cc(C(C)(C)C)cc2c43)c(-c2ccc3oc4ccccc4c3c2)c1
InChIInChI=1S/C130H87BN4O4/c1-128(2,3)78-62-91(74-42-54-113-95(58-74)83-26-10-14-34-109(83)136-113)126(92(63-78)75-43-55-114-96(59-75)84-27-11-15-35-110(84)137-114)134-105-68-81(132-101-50-38-70-22-18-30-87-88-31-19-23-71-39-51-102(132)122(118(71)88)121(101)117(70)87)46-48-99(105)131-100-49-47-82(133-103-52-40-72-24-20-32-89-90-33-21-25-73-41-53-104(133)124(120(73)90)123(103)119(72)89)69-106(100)135(108-67-80(130(7,8)9)66-107(134)125(108)131)127-93(76-44-56-115-97(60-76)85-28-12-16-36-111(85)138-115)64-79(129(4,5)6)65-94(127)77-45-57-116-98(61-77)86-29-13-17-37-112(86)139-116/h10-69H,1-9H3
InChIKeyHUFHPGSPKBWEOM-UHFFFAOYSA-N
XLogP34.79
TPSA68.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms139
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001779.96
LogP ≤ 534.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-2-yl)phenyl]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2-dibenzothiophen-2-yl-6-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 177265692
5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-8-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-phenyl-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 177265928
5-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-17-carbazol-9-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 177265764
17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-4-phenyl-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 177265801
5-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-14-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-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 177265930
5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-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 177265745
17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-4-(3,5-ditert-butylphenyl)-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 177265868
5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-8-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-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 177265931
5-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-17-carbazol-9-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 177265794
8-[2-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-4-tert-butyl-6-(4-tert-butylphenyl)phenyl]-14-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-11-phenyl-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 177265921
5-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-17-carbazol-9-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 177265799
17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-8-[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-4-phenyl-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 177265681

Frequently Asked Questions

What is the IUPAC name of 5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-2-yl)phenyl]-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 5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-2-yl)phenyl]-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 177265887) is 5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-2-yl)phenyl]-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 5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-2-yl)phenyl]-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 5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-2-yl)phenyl]-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 CC(C)(C)c1cc(-c2ccc3oc4ccccc4c3c2)c(N2c3cc(-n4c5ccc6cccc7c8cccc9ccc4c(c98)c5c67)ccc3B3c4ccc(-n5c6ccc7cccc8c9cccc%10ccc5c(c%109)c6c78)cc4N(c4c(-c5ccc6oc7ccccc7c6c5)cc(C(C)(C)C)cc4-c4ccc5oc6ccccc6c5c4)c4cc(C(C)(C)C)cc2c43)c(-c2ccc3oc4ccccc4c3c2)c1.
What is the InChIKey of 5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-2-yl)phenyl]-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 HUFHPGSPKBWEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C130H87BN4O4/c1-128(2,3)78-62-91(74-42-54-113-95(58-74)83-26-10-14-34-109(83)136-113)126(92(63-78)75-43-55-114-96(59-75)84-27-11-15-35-110(84)137-114)134-105-68-81(132-101-50-38-70-22-18-30-87-88-31-19-23-71-39-51-102(132)122(118(71)88)121(101)117(70)87)46-48-99(105)131-100-49-47-82(133-103-52-40-72-24-20-32-89-90-33-21-25-73-41-53-104(133)124(120(73)90)123(103)119(72)89)69-106(100)135(108-67-80(130(7,8)9)66-107(134)125(108)131)127-93(76-44-56-115-97(60-76)85-28-12-16-36-111(85)138-115)64-79(129(4,5)6)65-94(127)77-45-57-116-98(61-77)86-29-13-17-37-112(86)139-116/h10-69H,1-9H3.
What are the key properties of 5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-2-yl)phenyl]-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?
5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-2-yl)phenyl]-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 1779.96 g/mol, XLogP of 34.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-2-yl)phenyl]-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 177265887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).