acetylene;2-[4-[10-(4-chlorophenyl)phenanthren-9-yl]phenyl]pyridine;methane;2-[4-[10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthren-9-yl]phenyl]pyridine

C71H58BClN2O2 — CID 159866833

IUPACacetylene;2-[4-[10-(4-chlorophenyl)phenanthren-9-yl]phenyl]pyridine;methane;2-[4-[10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthren-9-yl]phenyl]pyridine
SMILESC.C#C.CC1(C)OB(c2ccc(-c3c(-c4ccc(-c5ccccn5)cc4)c4ccccc4c4ccccc34)cc2)OC1(C)C.Clc1ccc(-c2c(-c3ccc(-c4ccccn4)cc3)c3ccccc3c3ccccc23)cc1
InChIInChI=1S/C37H32BNO2.C31H20ClN.C2H2.CH4/c1-36(2)37(3,4)41-38(40-36)28-22-20-27(21-23-28)35-32-14-8-6-12-30(32)29-11-5-7-13-31(29)34(35)26-18-16-25(17-19-26)33-15-9-10-24-39-33;32-24-18-16-23(17-19-24)31-28-10-4-2-8-26(28)25-7-1-3-9-27(25)30(31)22-14-12-21(13-15-22)29-11-5-6-20-33-29;1-2;/h5-24H,1-4H3;1-20H;1-2H;1H4
InChIKeyNRVIOKRWPISUJG-UHFFFAOYSA-N
MW1017.52 g/mol
LogP18.62
Rot. Bonds7

About acetylene;2-[4-[10-(4-chlorophenyl)phenanthren-9-yl]phenyl]pyridine;methane;2-[4-[10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthren-9-yl]phenyl]pyridine

acetylene;2-[4-[10-(4-chlorophenyl)phenanthren-9-yl]phenyl]pyridine;methane;2-[4-[10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthren-9-yl]phenyl]pyridine (PubChem CID 159866833) has the molecular formula C71H58BClN2O2 and a molecular weight of 1017.52 g/mol. Its IUPAC name is acetylene;2-[4-[10-(4-chlorophenyl)phenanthren-9-yl]phenyl]pyridine;methane;2-[4-[10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthren-9-yl]phenyl]pyridine.

Molecular Properties

Compound Nameacetylene;2-[4-[10-(4-chlorophenyl)phenanthren-9-yl]phenyl]pyridine;methane;2-[4-[10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthren-9-yl]phenyl]pyridine
PubChem CID159866833
Molecular FormulaC71H58BClN2O2
Molecular Weight1017.52 g/mol
Exact Mass1016.43
IUPAC Nameacetylene;2-[4-[10-(4-chlorophenyl)phenanthren-9-yl]phenyl]pyridine;methane;2-[4-[10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthren-9-yl]phenyl]pyridine
SMILESC.C#C.CC1(C)OB(c2ccc(-c3c(-c4ccc(-c5ccccn5)cc4)c4ccccc4c4ccccc34)cc2)OC1(C)C.Clc1ccc(-c2c(-c3ccc(-c4ccccn4)cc3)c3ccccc3c3ccccc23)cc1
InChIInChI=1S/C37H32BNO2.C31H20ClN.C2H2.CH4/c1-36(2)37(3,4)41-38(40-36)28-22-20-27(21-23-28)35-32-14-8-6-12-30(32)29-11-5-7-13-31(29)34(35)26-18-16-25(17-19-26)33-15-9-10-24-39-33;32-24-18-16-23(17-19-24)31-28-10-4-2-8-26(28)25-7-1-3-9-27(25)30(31)22-14-12-21(13-15-22)29-11-5-6-20-33-29;1-2;/h5-24H,1-4H3;1-20H;1-2H;1H4
InChIKeyNRVIOKRWPISUJG-UHFFFAOYSA-N
XLogP18.62
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.52
LogP ≤ 518.62
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[5-Tert-butyl-2-[3-(5-tert-butyl-2-chlorophenyl)-5-[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]cyclohexyl]phenyl]phenyl]-5-(4-fluorophenyl)-4-methylpyridine
CID 134179081
2-[4-[2-[3-Chloro-5-[2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]-5-(4-fluorophenyl)-4-methylpyridine
CID 134225954
2-[2-[6-[2-(4-Chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyridine
CID 139870840
2-[2-[6-[2-(4-Chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptylpyridine
CID 139873801
2-[2-[6-[2-(4-Chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptylpyridine
CID 139873807
5-(4-Fluorophenyl)-2-[4-[2-[3-[2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4-methylpyridine
CID 141674046
21-Tert-butyl-15-[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]-11-chloro-5-(4-fluorophenyl)-4,7,7-trimethyl-31-azahexacyclo[22.2.2.12,6.18,12.113,17.018,23]hentriaconta-1(27),2(31),3,5,8(30),9,11,18(23),19,21,24(28),25-dodecaene
CID 142321992
2-(4-Tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine;(4-phenylphenyl)boronic acid
CID 157205212
1-Tert-butyl-3-methylnaphthalene;2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2,4-dichloro-5-(trifluoromethyl)pyridine
CID 158282385
2-Chloro-5-(trifluoromethyl)pyridine;5,6,7,8-tetrahydronaphthalen-2-ylboronic acid;2-(5,6,7,8-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)pyridine
CID 161677181
2-(4-Tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine;methane;(4-phenylphenyl)boronic acid
CID 164958549
1-Tert-butyl-3-methylnaphthalene;2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2,4-dichloro-5-(trifluoromethyl)pyridine;methane
CID 165052588

Frequently Asked Questions

What is the IUPAC name of acetylene;2-[4-[10-(4-chlorophenyl)phenanthren-9-yl]phenyl]pyridine;methane;2-[4-[10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthren-9-yl]phenyl]pyridine?
The IUPAC name of acetylene;2-[4-[10-(4-chlorophenyl)phenanthren-9-yl]phenyl]pyridine;methane;2-[4-[10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthren-9-yl]phenyl]pyridine (CID 159866833) is acetylene;2-[4-[10-(4-chlorophenyl)phenanthren-9-yl]phenyl]pyridine;methane;2-[4-[10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthren-9-yl]phenyl]pyridine.
What is the SMILES notation for acetylene;2-[4-[10-(4-chlorophenyl)phenanthren-9-yl]phenyl]pyridine;methane;2-[4-[10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthren-9-yl]phenyl]pyridine?
The canonical SMILES for acetylene;2-[4-[10-(4-chlorophenyl)phenanthren-9-yl]phenyl]pyridine;methane;2-[4-[10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthren-9-yl]phenyl]pyridine is C.C#C.CC1(C)OB(c2ccc(-c3c(-c4ccc(-c5ccccn5)cc4)c4ccccc4c4ccccc34)cc2)OC1(C)C.Clc1ccc(-c2c(-c3ccc(-c4ccccn4)cc3)c3ccccc3c3ccccc23)cc1.
What is the InChIKey of acetylene;2-[4-[10-(4-chlorophenyl)phenanthren-9-yl]phenyl]pyridine;methane;2-[4-[10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthren-9-yl]phenyl]pyridine?
The InChIKey is NRVIOKRWPISUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32BNO2.C31H20ClN.C2H2.CH4/c1-36(2)37(3,4)41-38(40-36)28-22-20-27(21-23-28)35-32-14-8-6-12-30(32)29-11-5-7-13-31(29)34(35)26-18-16-25(17-19-26)33-15-9-10-24-39-33;32-24-18-16-23(17-19-24)31-28-10-4-2-8-26(28)25-7-1-3-9-27(25)30(31)22-14-12-21(13-15-22)29-11-5-6-20-33-29;1-2;/h5-24H,1-4H3;1-20H;1-2H;1H4.
What are the key properties of acetylene;2-[4-[10-(4-chlorophenyl)phenanthren-9-yl]phenyl]pyridine;methane;2-[4-[10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthren-9-yl]phenyl]pyridine?
acetylene;2-[4-[10-(4-chlorophenyl)phenanthren-9-yl]phenyl]pyridine;methane;2-[4-[10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthren-9-yl]phenyl]pyridine has a molecular weight of 1017.52 g/mol, XLogP of 18.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-[4-[10-(4-chlorophenyl)phenanthren-9-yl]phenyl]pyridine;methane;2-[4-[10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthren-9-yl]phenyl]pyridine is sourced from PubChem (CID 159866833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).