CID 158645827

C157H120B2Cl3N6O4 — CID 158645827

IUPAC—
SMILESC.CC1(C)OB(c2cc(-c3ccc(-c4ccccc4)c(-c4ccccc4)c3)cc(-c3ccc(-c4ccccc4)c(-c4ccccc4)c3)c2)OC1(C)C.Clc1cc(-c2ccccc2)nc(Cl)n1.Clc1nc(-c2ccccc2)cc(-c2ccc(-c3ccccc3)cc2)n1.O[B]Oc1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4cc(-c5ccc(-c6ccccc6)c(-c6ccccc6)c5)cc(-c5ccc(-c6ccccc6)c(-c6ccccc6)c5)c4)n3)cc2)cc1
InChIInChI=1S/C64H44N2.C48H41BO2.C22H15ClN2.C12H10BO2.C10H6Cl2N2.CH4/c1-7-19-45(20-8-1)46-31-33-52(34-32-46)63-44-62(51-29-17-6-18-30-51)65-64(66-63)57-40-55(53-35-37-58(47-21-9-2-10-22-47)60(42-53)49-25-13-4-14-26-49)39-56(41-57)54-36-38-59(48-23-11-3-12-24-48)61(43-54)50-27-15-5-16-28-50;1-47(2)48(3,4)51-49(50-47)42-30-40(38-25-27-43(34-17-9-5-10-18-34)45(32-38)36-21-13-7-14-22-36)29-41(31-42)39-26-28-44(35-19-11-6-12-20-35)46(33-39)37-23-15-8-16-24-37;23-22-24-20(18-9-5-2-6-10-18)15-21(25-22)19-13-11-17(12-14-19)16-7-3-1-4-8-16;14-13-15-12-8-6-11(7-9-12)10-4-2-1-3-5-10;11-9-6-8(13-10(12)14-9)7-4-2-1-3-5-7;/h1-44H;5-33H,1-4H3;1-15H;1-9,14H;1-6H;1H4
InChIKeyMDVWFCUEBDXGAZ-UHFFFAOYSA-N
MW2282.71 g/mol
LogP41.61
Rot. Bonds24

About CID 158645827

CID 158645827 (PubChem CID 158645827) has the molecular formula C157H120B2Cl3N6O4 and a molecular weight of 2282.71 g/mol.

Molecular Properties

Compound NameCID 158645827
PubChem CID158645827
Molecular FormulaC157H120B2Cl3N6O4
Molecular Weight2282.71 g/mol
Exact Mass2279.86
IUPAC Name—
SMILESC.CC1(C)OB(c2cc(-c3ccc(-c4ccccc4)c(-c4ccccc4)c3)cc(-c3ccc(-c4ccccc4)c(-c4ccccc4)c3)c2)OC1(C)C.Clc1cc(-c2ccccc2)nc(Cl)n1.Clc1nc(-c2ccccc2)cc(-c2ccc(-c3ccccc3)cc2)n1.O[B]Oc1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4cc(-c5ccc(-c6ccccc6)c(-c6ccccc6)c5)cc(-c5ccc(-c6ccccc6)c(-c6ccccc6)c5)c4)n3)cc2)cc1
InChIInChI=1S/C64H44N2.C48H41BO2.C22H15ClN2.C12H10BO2.C10H6Cl2N2.CH4/c1-7-19-45(20-8-1)46-31-33-52(34-32-46)63-44-62(51-29-17-6-18-30-51)65-64(66-63)57-40-55(53-35-37-58(47-21-9-2-10-22-47)60(42-53)49-25-13-4-14-26-49)39-56(41-57)54-36-38-59(48-23-11-3-12-24-48)61(43-54)50-27-15-5-16-28-50;1-47(2)48(3,4)51-49(50-47)42-30-40(38-25-27-43(34-17-9-5-10-18-34)45(32-38)36-21-13-7-14-22-36)29-41(31-42)39-26-28-44(35-19-11-6-12-20-35)46(33-39)37-23-15-8-16-24-37;23-22-24-20(18-9-5-2-6-10-18)15-21(25-22)19-13-11-17(12-14-19)16-7-3-1-4-8-16;14-13-15-12-8-6-11(7-9-12)10-4-2-1-3-5-10;11-9-6-8(13-10(12)14-9)7-4-2-1-3-5-7;/h1-44H;5-33H,1-4H3;1-15H;1-9,14H;1-6H;1H4
InChIKeyMDVWFCUEBDXGAZ-UHFFFAOYSA-N
XLogP41.61
TPSA125.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms172
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002282.71
LogP ≤ 541.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-bis(3,4-diphenylphenyl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;2-[3,5-bis(3,4-diphenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-chloro-4,6-bis(3-phenylphenyl)-1,3,5-triazine;methane;2,4,6-trichloro-1,3,5-triazine
CID 159043907
2-[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-chloro-4,6-diphenyl-1,3,5-triazine
CID 159359482
2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 67985698
4-[3,5-bis(3,4-diphenylphenyl)phenyl]-2-chloro-6-phenylpyrimidine;4-[3,5-bis(3,4-diphenylphenyl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 158308995
4-phenyl-6-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 140797020
2,4-diphenyl-6-[3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]phenyl]pyrimidine
CID 140745947
4-[6-[4-phenyl-6-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile
CID 168808429
2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 59188592
2-[3,5-bis(4-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123189589
2-[3-(3,5-diphenylphenyl)-5-(4-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140863932
4-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyridine
CID 70847694
CID 158425358
CID 158425358

Frequently Asked Questions

What is the IUPAC name of CID 158645827?
The IUPAC name of CID 158645827 (CID 158645827) is not available.
What is the SMILES notation for CID 158645827?
The canonical SMILES for CID 158645827 is C.CC1(C)OB(c2cc(-c3ccc(-c4ccccc4)c(-c4ccccc4)c3)cc(-c3ccc(-c4ccccc4)c(-c4ccccc4)c3)c2)OC1(C)C.Clc1cc(-c2ccccc2)nc(Cl)n1.Clc1nc(-c2ccccc2)cc(-c2ccc(-c3ccccc3)cc2)n1.O[B]Oc1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4cc(-c5ccc(-c6ccccc6)c(-c6ccccc6)c5)cc(-c5ccc(-c6ccccc6)c(-c6ccccc6)c5)c4)n3)cc2)cc1.
What is the InChIKey of CID 158645827?
The InChIKey is MDVWFCUEBDXGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44N2.C48H41BO2.C22H15ClN2.C12H10BO2.C10H6Cl2N2.CH4/c1-7-19-45(20-8-1)46-31-33-52(34-32-46)63-44-62(51-29-17-6-18-30-51)65-64(66-63)57-40-55(53-35-37-58(47-21-9-2-10-22-47)60(42-53)49-25-13-4-14-26-49)39-56(41-57)54-36-38-59(48-23-11-3-12-24-48)61(43-54)50-27-15-5-16-28-50;1-47(2)48(3,4)51-49(50-47)42-30-40(38-25-27-43(34-17-9-5-10-18-34)45(32-38)36-21-13-7-14-22-36)29-41(31-42)39-26-28-44(35-19-11-6-12-20-35)46(33-39)37-23-15-8-16-24-37;23-22-24-20(18-9-5-2-6-10-18)15-21(25-22)19-13-11-17(12-14-19)16-7-3-1-4-8-16;14-13-15-12-8-6-11(7-9-12)10-4-2-1-3-5-10;11-9-6-8(13-10(12)14-9)7-4-2-1-3-5-7;/h1-44H;5-33H,1-4H3;1-15H;1-9,14H;1-6H;1H4.
What are the key properties of CID 158645827?
CID 158645827 has a molecular weight of 2282.71 g/mol, XLogP of 41.61, 24 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158645827 is sourced from PubChem (CID 158645827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).