2-bromotriphenylene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-ylboronic acid;17-triphenylen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]

C98H60BBrN2O2 — CID 158501039

IUPAC2-bromotriphenylene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-ylboronic acid;17-triphenylen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
SMILESBrc1ccc2c3ccccc3c3ccccc3c2c1.OB(O)c1ccc2c(c1)-n1c3ccccc3c3cccc(c31)C21c2ccccc2-c2ccccc21.c1ccc2c(c1)-c1ccccc1C21c2ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc2-n2c3ccccc3c3cccc1c32
InChIInChI=1S/C49H29N.C31H20BNO2.C18H11Br/c1-2-14-34-32(12-1)33-13-3-4-15-35(33)41-28-30(24-26-36(34)41)31-25-27-44-47(29-31)50-46-23-10-7-18-39(46)40-19-11-22-45(48(40)50)49(44)42-20-8-5-16-37(42)38-17-6-9-21-43(38)49;34-32(35)19-16-17-26-29(18-19)33-28-15-6-3-10-22(28)23-11-7-14-27(30(23)33)31(26)24-12-4-1-8-20(24)21-9-2-5-13-25(21)31;19-12-9-10-17-15-7-2-1-5-13(15)14-6-3-4-8-16(14)18(17)11-12/h1-29H;1-18,34-35H;1-11H
InChIKeyHJWYLYHSWRKLHS-UHFFFAOYSA-N
MW1388.29 g/mol
LogP23.64
Rot. Bonds2

About 2-bromotriphenylene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-ylboronic acid;17-triphenylen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]

2-bromotriphenylene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-ylboronic acid;17-triphenylen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene] (PubChem CID 158501039) has the molecular formula C98H60BBrN2O2 and a molecular weight of 1388.29 g/mol. Its IUPAC name is 2-bromotriphenylene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-ylboronic acid;17-triphenylen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene].

Molecular Properties

Compound Name2-bromotriphenylene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-ylboronic acid;17-triphenylen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
PubChem CID158501039
Molecular FormulaC98H60BBrN2O2
Molecular Weight1388.29 g/mol
Exact Mass1386.39
IUPAC Name2-bromotriphenylene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-ylboronic acid;17-triphenylen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
SMILESBrc1ccc2c3ccccc3c3ccccc3c2c1.OB(O)c1ccc2c(c1)-n1c3ccccc3c3cccc(c31)C21c2ccccc2-c2ccccc21.c1ccc2c(c1)-c1ccccc1C21c2ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc2-n2c3ccccc3c3cccc1c32
InChIInChI=1S/C49H29N.C31H20BNO2.C18H11Br/c1-2-14-34-32(12-1)33-13-3-4-15-35(33)41-28-30(24-26-36(34)41)31-25-27-44-47(29-31)50-46-23-10-7-18-39(46)40-19-11-22-45(48(40)50)49(44)42-20-8-5-16-37(42)38-17-6-9-21-43(38)49;34-32(35)19-16-17-26-29(18-19)33-28-15-6-3-10-22(28)23-11-7-14-27(30(23)33)31(26)24-12-4-1-8-20(24)21-9-2-5-13-25(21)31;19-12-9-10-17-15-7-2-1-5-13(15)14-6-3-4-8-16(14)18(17)11-12/h1-29H;1-18,34-35H;1-11H
InChIKeyHJWYLYHSWRKLHS-UHFFFAOYSA-N
XLogP23.64
TPSA50.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001388.29
LogP ≤ 523.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-bromotriphenylene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-ylboronic acid;17-triphenylen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene] with MolForge

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Related Compounds

17-phenanthren-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
CID 90246618
17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
CID 139521335
17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene];bis(17-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]);17-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
CID 159805413
17-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
CID 139521521
17-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
CID 139521170
N-(4-phenylphenyl)-N-triphenylen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-amine
CID 134309310
N-phenyl-N-(2-triphenylen-2-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-amine
CID 167177250
9-(2-bromophenyl)carbazole;2'-bromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];2'-(4-chlorophenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 157456859
17-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
CID 90307252
3-bromo-9-(9,9-dimethylfluoren-2-yl)carbazole;[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]boronic acid
CID 158986771
ethane;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 158101812
17-(3-isoquinolin-3-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
CID 161416424

Frequently Asked Questions

What is the IUPAC name of 2-bromotriphenylene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-ylboronic acid;17-triphenylen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]?
The IUPAC name of 2-bromotriphenylene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-ylboronic acid;17-triphenylen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene] (CID 158501039) is 2-bromotriphenylene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-ylboronic acid;17-triphenylen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene].
What is the SMILES notation for 2-bromotriphenylene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-ylboronic acid;17-triphenylen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]?
The canonical SMILES for 2-bromotriphenylene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-ylboronic acid;17-triphenylen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene] is Brc1ccc2c3ccccc3c3ccccc3c2c1.OB(O)c1ccc2c(c1)-n1c3ccccc3c3cccc(c31)C21c2ccccc2-c2ccccc21.c1ccc2c(c1)-c1ccccc1C21c2ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc2-n2c3ccccc3c3cccc1c32.
What is the InChIKey of 2-bromotriphenylene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-ylboronic acid;17-triphenylen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]?
The InChIKey is HJWYLYHSWRKLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N.C31H20BNO2.C18H11Br/c1-2-14-34-32(12-1)33-13-3-4-15-35(33)41-28-30(24-26-36(34)41)31-25-27-44-47(29-31)50-46-23-10-7-18-39(46)40-19-11-22-45(48(40)50)49(44)42-20-8-5-16-37(42)38-17-6-9-21-43(38)49;34-32(35)19-16-17-26-29(18-19)33-28-15-6-3-10-22(28)23-11-7-14-27(30(23)33)31(26)24-12-4-1-8-20(24)21-9-2-5-13-25(21)31;19-12-9-10-17-15-7-2-1-5-13(15)14-6-3-4-8-16(14)18(17)11-12/h1-29H;1-18,34-35H;1-11H.
What are the key properties of 2-bromotriphenylene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-ylboronic acid;17-triphenylen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]?
2-bromotriphenylene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-ylboronic acid;17-triphenylen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene] has a molecular weight of 1388.29 g/mol, XLogP of 23.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromotriphenylene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-ylboronic acid;17-triphenylen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene] is sourced from PubChem (CID 158501039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).