9-[4-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]phenyl]naphthalen-1-yl]-10-naphthalen-2-ylanthracene;2-[3,4-bis(2,3-diethynylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9-[4-(3-bromophenyl)naphthalen-1-yl]-10-naphthalen-2-ylanthracene

C138H88BBrO2 — CID 159982680

IUPAC9-[4-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]phenyl]naphthalen-1-yl]-10-naphthalen-2-ylanthracene;2-[3,4-bis(2,3-diethynylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9-[4-(3-bromophenyl)naphthalen-1-yl]-10-naphthalen-2-ylanthracene
SMILESBrc1cccc(-c2ccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)c3ccccc23)c1.C#Cc1cccc(-c2ccc(-c3cccc(-c4ccc(-c5c6ccccc6c(-c6ccc7ccccc7c6)c6ccccc56)c5ccccc45)c3)cc2-c2cccc(C#C)c2C#C)c1C#C.C#Cc1cccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2-c2cccc(C#C)c2C#C)c1C#C
InChIInChI=1S/C66H38.C40H25Br.C32H25BO2/c1-5-43-22-18-32-54(51(43)7-3)58-37-36-48(42-64(58)55-33-19-23-44(6-2)52(55)8-4)47-24-17-25-49(40-47)53-38-39-63(57-27-12-11-26-56(53)57)66-61-30-15-13-28-59(61)65(60-29-14-16-31-62(60)66)50-35-34-45-20-9-10-21-46(45)41-50;41-30-13-9-12-28(25-30)31-22-23-38(33-15-4-3-14-32(31)33)40-36-18-7-5-16-34(36)39(35-17-6-8-19-37(35)40)29-21-20-26-10-1-2-11-27(26)24-29;1-9-22-15-13-17-27(25(22)11-3)29-20-19-24(33-34-31(5,6)32(7,8)35-33)21-30(29)28-18-14-16-23(10-2)26(28)12-4/h1-4,9-42H;1-25H;1-4,13-21H,5-8H3
InChIKeyOFYWLJLAEZYFHL-UHFFFAOYSA-N
MW1868.94 g/mol
LogP33.53
Rot. Bonds12

About 9-[4-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]phenyl]naphthalen-1-yl]-10-naphthalen-2-ylanthracene;2-[3,4-bis(2,3-diethynylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9-[4-(3-bromophenyl)naphthalen-1-yl]-10-naphthalen-2-ylanthracene

9-[4-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]phenyl]naphthalen-1-yl]-10-naphthalen-2-ylanthracene;2-[3,4-bis(2,3-diethynylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9-[4-(3-bromophenyl)naphthalen-1-yl]-10-naphthalen-2-ylanthracene (PubChem CID 159982680) has the molecular formula C138H88BBrO2 and a molecular weight of 1868.94 g/mol. Its IUPAC name is 9-[4-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]phenyl]naphthalen-1-yl]-10-naphthalen-2-ylanthracene;2-[3,4-bis(2,3-diethynylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9-[4-(3-bromophenyl)naphthalen-1-yl]-10-naphthalen-2-ylanthracene.

Molecular Properties

Compound Name9-[4-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]phenyl]naphthalen-1-yl]-10-naphthalen-2-ylanthracene;2-[3,4-bis(2,3-diethynylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9-[4-(3-bromophenyl)naphthalen-1-yl]-10-naphthalen-2-ylanthracene
PubChem CID159982680
Molecular FormulaC138H88BBrO2
Molecular Weight1868.94 g/mol
Exact Mass1866.61
IUPAC Name9-[4-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]phenyl]naphthalen-1-yl]-10-naphthalen-2-ylanthracene;2-[3,4-bis(2,3-diethynylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9-[4-(3-bromophenyl)naphthalen-1-yl]-10-naphthalen-2-ylanthracene
SMILESBrc1cccc(-c2ccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)c3ccccc23)c1.C#Cc1cccc(-c2ccc(-c3cccc(-c4ccc(-c5c6ccccc6c(-c6ccc7ccccc7c6)c6ccccc56)c5ccccc45)c3)cc2-c2cccc(C#C)c2C#C)c1C#C.C#Cc1cccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2-c2cccc(C#C)c2C#C)c1C#C
InChIInChI=1S/C66H38.C40H25Br.C32H25BO2/c1-5-43-22-18-32-54(51(43)7-3)58-37-36-48(42-64(58)55-33-19-23-44(6-2)52(55)8-4)47-24-17-25-49(40-47)53-38-39-63(57-27-12-11-26-56(53)57)66-61-30-15-13-28-59(61)65(60-29-14-16-31-62(60)66)50-35-34-45-20-9-10-21-46(45)41-50;41-30-13-9-12-28(25-30)31-22-23-38(33-15-4-3-14-32(31)33)40-36-18-7-5-16-34(36)39(35-17-6-8-19-37(35)40)29-21-20-26-10-1-2-11-27(26)24-29;1-9-22-15-13-17-27(25(22)11-3)29-20-19-24(33-34-31(5,6)32(7,8)35-33)21-30(29)28-18-14-16-23(10-2)26(28)12-4/h1-4,9-42H;1-25H;1-4,13-21H,5-8H3
InChIKeyOFYWLJLAEZYFHL-UHFFFAOYSA-N
XLogP33.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms142
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001868.94
LogP ≤ 533.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-[3-[3-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 174246089
4,4,5,5-tetramethyl-2-[6-(4-phenylnaphthalen-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-(5-phenylnaphthalen-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-(6-phenylnaphthalen-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
CID 165019998
4,4,5,5-tetramethyl-2-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane
CID 164886110
4,4,5,5-tetramethyl-2-[6-[2-(2-phenylphenyl)phenyl]naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-[3-(2-phenylphenyl)phenyl]naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-[3-(4-phenylphenyl)phenyl]naphthalen-2-yl]-1,3,2-dioxaborolane
CID 165007467
N,N-bis(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;2-bromo-6-naphthalen-1-ylnaphthalene;N-[4-(6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 157345966
9-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]-5-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]-10-(3,4-diethynylphenyl)anthracene
CID 153283218
9,10-bis[3-[2,4-bis(2,3-diethynylphenyl)phenyl]-5-phenylphenyl]anthracene
CID 153283424
4,4,5,5-tetramethyl-2-[6-(4-phenylnaphthalen-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-(5-phenylnaphthalen-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-(6-phenylnaphthalen-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
CID 165021116
9-(4-naphthalen-2-ylnaphthalen-1-yl)-10-(7-naphthalen-2-ylnaphthalen-2-yl)anthracene
CID 123218552
2-bromo-6-diphenylphosphorylnaphthalene;9-(6-diphenylphosphorylnaphthalen-2-yl)-10-naphthalen-1-ylanthracene;4,4,5,5-tetramethyl-2-(10-naphthalen-1-ylanthracen-9-yl)-1,3,2-dioxaborolane
CID 160848216
4,4,5,5-tetramethyl-2-(5-naphthalen-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 176598740
3-(3-bromophenyl)fluoranthene;13-(3-fluoranthen-3-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 159621282

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]phenyl]naphthalen-1-yl]-10-naphthalen-2-ylanthracene;2-[3,4-bis(2,3-diethynylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9-[4-(3-bromophenyl)naphthalen-1-yl]-10-naphthalen-2-ylanthracene?
The IUPAC name of 9-[4-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]phenyl]naphthalen-1-yl]-10-naphthalen-2-ylanthracene;2-[3,4-bis(2,3-diethynylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9-[4-(3-bromophenyl)naphthalen-1-yl]-10-naphthalen-2-ylanthracene (CID 159982680) is 9-[4-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]phenyl]naphthalen-1-yl]-10-naphthalen-2-ylanthracene;2-[3,4-bis(2,3-diethynylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9-[4-(3-bromophenyl)naphthalen-1-yl]-10-naphthalen-2-ylanthracene.
What is the SMILES notation for 9-[4-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]phenyl]naphthalen-1-yl]-10-naphthalen-2-ylanthracene;2-[3,4-bis(2,3-diethynylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9-[4-(3-bromophenyl)naphthalen-1-yl]-10-naphthalen-2-ylanthracene?
The canonical SMILES for 9-[4-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]phenyl]naphthalen-1-yl]-10-naphthalen-2-ylanthracene;2-[3,4-bis(2,3-diethynylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9-[4-(3-bromophenyl)naphthalen-1-yl]-10-naphthalen-2-ylanthracene is Brc1cccc(-c2ccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)c3ccccc23)c1.C#Cc1cccc(-c2ccc(-c3cccc(-c4ccc(-c5c6ccccc6c(-c6ccc7ccccc7c6)c6ccccc56)c5ccccc45)c3)cc2-c2cccc(C#C)c2C#C)c1C#C.C#Cc1cccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2-c2cccc(C#C)c2C#C)c1C#C.
What is the InChIKey of 9-[4-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]phenyl]naphthalen-1-yl]-10-naphthalen-2-ylanthracene;2-[3,4-bis(2,3-diethynylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9-[4-(3-bromophenyl)naphthalen-1-yl]-10-naphthalen-2-ylanthracene?
The InChIKey is OFYWLJLAEZYFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H38.C40H25Br.C32H25BO2/c1-5-43-22-18-32-54(51(43)7-3)58-37-36-48(42-64(58)55-33-19-23-44(6-2)52(55)8-4)47-24-17-25-49(40-47)53-38-39-63(57-27-12-11-26-56(53)57)66-61-30-15-13-28-59(61)65(60-29-14-16-31-62(60)66)50-35-34-45-20-9-10-21-46(45)41-50;41-30-13-9-12-28(25-30)31-22-23-38(33-15-4-3-14-32(31)33)40-36-18-7-5-16-34(36)39(35-17-6-8-19-37(35)40)29-21-20-26-10-1-2-11-27(26)24-29;1-9-22-15-13-17-27(25(22)11-3)29-20-19-24(33-34-31(5,6)32(7,8)35-33)21-30(29)28-18-14-16-23(10-2)26(28)12-4/h1-4,9-42H;1-25H;1-4,13-21H,5-8H3.
What are the key properties of 9-[4-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]phenyl]naphthalen-1-yl]-10-naphthalen-2-ylanthracene;2-[3,4-bis(2,3-diethynylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9-[4-(3-bromophenyl)naphthalen-1-yl]-10-naphthalen-2-ylanthracene?
9-[4-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]phenyl]naphthalen-1-yl]-10-naphthalen-2-ylanthracene;2-[3,4-bis(2,3-diethynylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9-[4-(3-bromophenyl)naphthalen-1-yl]-10-naphthalen-2-ylanthracene has a molecular weight of 1868.94 g/mol, XLogP of 33.53, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[3-[3,4-bis(2,3-diethynylphenyl)phenyl]phenyl]naphthalen-1-yl]-10-naphthalen-2-ylanthracene;2-[3,4-bis(2,3-diethynylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9-[4-(3-bromophenyl)naphthalen-1-yl]-10-naphthalen-2-ylanthracene is sourced from PubChem (CID 159982680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).