6-(4-tert-butyl-N-[11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-3-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-nonaen-5-yl]-2-phenylanilino)benzene-1,2,3,4,5-pentol;ethane

C75H80BN3O5 — CID 167515986

IUPAC6-(4-tert-butyl-N-[11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-3-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-nonaen-5-yl]-2-phenylanilino)benzene-1,2,3,4,5-pentol;ethane
SMILESCC.CC(C)(C)c1ccc(N2c3cc(N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4c(O)c(O)c(O)c(O)c4O)ccc3B3c4cc(C(C)(C)C)ccc4N(c4ccc5c(c4)-c4ccccc4C5(C)C)c4cc(C(C)(C)C)cc2c43)cc1
InChIInChI=1S/C73H74BN3O5.C2H6/c1-69(2,3)43-24-28-47(29-25-43)75-59-41-49(77(63-64(78)66(80)68(82)67(81)65(63)79)57-34-26-44(70(4,5)6)36-51(57)42-20-16-15-17-21-42)31-33-55(59)74-56-37-45(71(7,8)9)27-35-58(56)76(61-39-46(72(10,11)12)38-60(75)62(61)74)48-30-32-54-52(40-48)50-22-18-19-23-53(50)73(54,13)14;1-2/h15-41,78-82H,1-14H3;1-2H3
InChIKeyYPCGFLRKWKNIOC-UHFFFAOYSA-N
MW1114.29 g/mol
LogP17.96
Rot. Bonds6

About 6-(4-tert-butyl-N-[11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-3-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-nonaen-5-yl]-2-phenylanilino)benzene-1,2,3,4,5-pentol;ethane

6-(4-tert-butyl-N-[11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-3-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-nonaen-5-yl]-2-phenylanilino)benzene-1,2,3,4,5-pentol;ethane (PubChem CID 167515986) has the molecular formula C75H80BN3O5 and a molecular weight of 1114.29 g/mol. Its IUPAC name is 6-(4-tert-butyl-N-[11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-3-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-nonaen-5-yl]-2-phenylanilino)benzene-1,2,3,4,5-pentol;ethane.

Molecular Properties

Compound Name6-(4-tert-butyl-N-[11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-3-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-nonaen-5-yl]-2-phenylanilino)benzene-1,2,3,4,5-pentol;ethane
PubChem CID167515986
Molecular FormulaC75H80BN3O5
Molecular Weight1114.29 g/mol
Exact Mass1113.62
IUPAC Name6-(4-tert-butyl-N-[11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-3-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-nonaen-5-yl]-2-phenylanilino)benzene-1,2,3,4,5-pentol;ethane
SMILESCC.CC(C)(C)c1ccc(N2c3cc(N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4c(O)c(O)c(O)c(O)c4O)ccc3B3c4cc(C(C)(C)C)ccc4N(c4ccc5c(c4)-c4ccccc4C5(C)C)c4cc(C(C)(C)C)cc2c43)cc1
InChIInChI=1S/C73H74BN3O5.C2H6/c1-69(2,3)43-24-28-47(29-25-43)75-59-41-49(77(63-64(78)66(80)68(82)67(81)65(63)79)57-34-26-44(70(4,5)6)36-51(57)42-20-16-15-17-21-42)31-33-55(59)74-56-37-45(71(7,8)9)27-35-58(56)76(61-39-46(72(10,11)12)38-60(75)62(61)74)48-30-32-54-52(40-48)50-22-18-19-23-53(50)73(54,13)14;1-2/h15-41,78-82H,1-14H3;1-2H3
InChIKeyYPCGFLRKWKNIOC-UHFFFAOYSA-N
XLogP17.96
TPSA110.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001114.29
LogP ≤ 517.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 6-(4-tert-butyl-N-[11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-3-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-nonaen-5-yl]-2-phenylanilino)benzene-1,2,3,4,5-pentol;ethane 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

6-(N-[18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-11-methyl-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-nonaen-5-yl]-2-phenylanilino)benzene-1,2,3,4,5-pentol
CID 167515882
11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-N-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-nonaen-5-amine
CID 171764844
11,18-ditert-butyl-N-(4-tert-butylphenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-N-(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-nonaen-5-amine
CID 167515992
17-tert-butyl-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8,14-bis(9,9-dimethylfluoren-2-yl)-11-methyl-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-nonaen-5-amine
CID 167515972
18-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(9,9-dimethylfluoren-3-yl)-11-methyl-N,N-diphenyl-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-nonaen-5-amine
CID 171764784
11,18-ditert-butyl-N,N,8-tris(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-2-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-nonaen-5-amine
CID 171764744
11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)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-nonaen-5-amine
CID 171764711
11,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-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-nonaen-5-amine
CID 171764820
11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-4-yl)-N-phenyl-N-(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-nonaen-5-amine
CID 171764616
11,18-ditert-butyl-N-(4-tert-butyl-2-phenylphenyl)-14-dibenzofuran-3-yl-8-(9,9-dimethylfluoren-2-yl)-N-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-nonaen-5-amine
CID 171764751
18-tert-butyl-14-(4-tert-butylphenyl)-N-[2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-2-yl)-N-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-nonaen-5-amine
CID 175623779
11,18-ditert-butyl-N,N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-8,14-bis(9,9-dimethylfluoren-2-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-nonaen-5-amine
CID 171764841

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butyl-N-[11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-3-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-nonaen-5-yl]-2-phenylanilino)benzene-1,2,3,4,5-pentol;ethane?
The IUPAC name of 6-(4-tert-butyl-N-[11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-3-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-nonaen-5-yl]-2-phenylanilino)benzene-1,2,3,4,5-pentol;ethane (CID 167515986) is 6-(4-tert-butyl-N-[11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-3-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-nonaen-5-yl]-2-phenylanilino)benzene-1,2,3,4,5-pentol;ethane.
What is the SMILES notation for 6-(4-tert-butyl-N-[11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-3-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-nonaen-5-yl]-2-phenylanilino)benzene-1,2,3,4,5-pentol;ethane?
The canonical SMILES for 6-(4-tert-butyl-N-[11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-3-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-nonaen-5-yl]-2-phenylanilino)benzene-1,2,3,4,5-pentol;ethane is CC.CC(C)(C)c1ccc(N2c3cc(N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4c(O)c(O)c(O)c(O)c4O)ccc3B3c4cc(C(C)(C)C)ccc4N(c4ccc5c(c4)-c4ccccc4C5(C)C)c4cc(C(C)(C)C)cc2c43)cc1.
What is the InChIKey of 6-(4-tert-butyl-N-[11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-3-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-nonaen-5-yl]-2-phenylanilino)benzene-1,2,3,4,5-pentol;ethane?
The InChIKey is YPCGFLRKWKNIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H74BN3O5.C2H6/c1-69(2,3)43-24-28-47(29-25-43)75-59-41-49(77(63-64(78)66(80)68(82)67(81)65(63)79)57-34-26-44(70(4,5)6)36-51(57)42-20-16-15-17-21-42)31-33-55(59)74-56-37-45(71(7,8)9)27-35-58(56)76(61-39-46(72(10,11)12)38-60(75)62(61)74)48-30-32-54-52(40-48)50-22-18-19-23-53(50)73(54,13)14;1-2/h15-41,78-82H,1-14H3;1-2H3.
What are the key properties of 6-(4-tert-butyl-N-[11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-3-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-nonaen-5-yl]-2-phenylanilino)benzene-1,2,3,4,5-pentol;ethane?
6-(4-tert-butyl-N-[11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-3-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-nonaen-5-yl]-2-phenylanilino)benzene-1,2,3,4,5-pentol;ethane has a molecular weight of 1114.29 g/mol, XLogP of 17.96, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butyl-N-[11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-3-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-nonaen-5-yl]-2-phenylanilino)benzene-1,2,3,4,5-pentol;ethane is sourced from PubChem (CID 167515986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).