9,10-bis(5,6,7,8-tetrahydronaphthalen-1-yl)anthracene;9,10-dibromoanthracene;methane;5,6,7,8-tetrahydronaphthalen-1-ylboronic acid

C59H55BBr2O2 — CID 159160996

IUPAC9,10-bis(5,6,7,8-tetrahydronaphthalen-1-yl)anthracene;9,10-dibromoanthracene;methane;5,6,7,8-tetrahydronaphthalen-1-ylboronic acid
SMILESBrc1c2ccccc2c(Br)c2ccccc12.C.OB(O)c1cccc2c1CCCC2.c1cc2c(c(-c3c4ccccc4c(-c4cccc5c4CCCC5)c4ccccc34)c1)CCCC2
InChIInChI=1S/C34H30.C14H8Br2.C10H13BO2.CH4/c1-3-15-25-23(11-1)13-9-21-27(25)33-29-17-5-7-19-31(29)34(32-20-8-6-18-30(32)33)28-22-10-14-24-12-2-4-16-26(24)28;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;/h5-10,13-14,17-22H,1-4,11-12,15-16H2;1-8H;3,5,7,12-13H,1-2,4,6H2;1H4
InChIKeyKKMDUYHZDPMBLK-UHFFFAOYSA-N
MW966.71 g/mol
LogP15.48
Rot. Bonds3

About 9,10-bis(5,6,7,8-tetrahydronaphthalen-1-yl)anthracene;9,10-dibromoanthracene;methane;5,6,7,8-tetrahydronaphthalen-1-ylboronic acid

9,10-bis(5,6,7,8-tetrahydronaphthalen-1-yl)anthracene;9,10-dibromoanthracene;methane;5,6,7,8-tetrahydronaphthalen-1-ylboronic acid (PubChem CID 159160996) has the molecular formula C59H55BBr2O2 and a molecular weight of 966.71 g/mol. Its IUPAC name is 9,10-bis(5,6,7,8-tetrahydronaphthalen-1-yl)anthracene;9,10-dibromoanthracene;methane;5,6,7,8-tetrahydronaphthalen-1-ylboronic acid.

Molecular Properties

Compound Name9,10-bis(5,6,7,8-tetrahydronaphthalen-1-yl)anthracene;9,10-dibromoanthracene;methane;5,6,7,8-tetrahydronaphthalen-1-ylboronic acid
PubChem CID159160996
Molecular FormulaC59H55BBr2O2
Molecular Weight966.71 g/mol
Exact Mass964.27
IUPAC Name9,10-bis(5,6,7,8-tetrahydronaphthalen-1-yl)anthracene;9,10-dibromoanthracene;methane;5,6,7,8-tetrahydronaphthalen-1-ylboronic acid
SMILESBrc1c2ccccc2c(Br)c2ccccc12.C.OB(O)c1cccc2c1CCCC2.c1cc2c(c(-c3c4ccccc4c(-c4cccc5c4CCCC5)c4ccccc34)c1)CCCC2
InChIInChI=1S/C34H30.C14H8Br2.C10H13BO2.CH4/c1-3-15-25-23(11-1)13-9-21-27(25)33-29-17-5-7-19-31(29)34(32-20-8-6-18-30(32)33)28-22-10-14-24-12-2-4-16-26(24)28;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;/h5-10,13-14,17-22H,1-4,11-12,15-16H2;1-8H;3,5,7,12-13H,1-2,4,6H2;1H4
InChIKeyKKMDUYHZDPMBLK-UHFFFAOYSA-N
XLogP15.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.71
LogP ≤ 515.48
H-Bond Donors ≤ 52
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'}

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Related Compounds

9,10-bis(5,6,7,8-tetrahydronaphthalen-1-yl)anthracene;9,10-dibromoanthracene;5,6,7,8-tetrahydronaphthalen-1-ylboronic acid
CID 159170117
9-(5,6,7,8-tetrahydronaphthalen-1-yl)-10-[4-[10-(5,6,7,8-tetrahydronaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]anthracene
CID 59858821
trimethyl-[9-(5,6,7,8-tetrahydronaphthalen-1-yl)-10-[4-[10-(5,6,7,8-tetrahydronaphthalen-1-yl)-2,6-bis(trimethylsilyl)anthracen-9-yl]naphthalen-1-yl]-6-trimethylsilylanthracen-2-yl]silane
CID 59861191
N-methyl-1-(5,6,7,8-tetrahydronaphthalen-1-yl)naphthalen-2-amine
CID 145078311
9H-fluoren-4-ylboronic acid
CID 68786516
9-bromoanthracene;9-naphthalen-1-ylanthracene;naphthalen-1-ylboronic acid
CID 158003519
phosphoric acid;5-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,3,4-tetrahydronaphthalene
CID 23110735
7,8-dihydrobenzo[c]phenanthren-6-ylboronic acid
CID 141414000
3,6-bis(5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,4,5-tetrazine
CID 146453462
3-naphthalen-1-yl-9-[4-[10-(5,6,7,8-tetrahydronaphthalen-1-yl)anthracen-9-yl]phenyl]carbazole
CID 59245208
9-(4-tert-butylphenyl)-10-(4-methylphenyl)anthracene;9-(4-methylphenyl)-10-(5,6,7,8-tetrahydronaphthalen-1-yl)anthracene;9-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]anthracene;9-(4-methylphenyl)-10-(2,4,6-trimethylphenyl)anthracene
CID 157126907
9-(9,9-dimethylfluoren-4-yl)-2-naphthalen-2-yl-10-(5,6,7,8-tetrahydronaphthalen-1-yl)anthracene
CID 59195164

Frequently Asked Questions

What is the IUPAC name of 9,10-bis(5,6,7,8-tetrahydronaphthalen-1-yl)anthracene;9,10-dibromoanthracene;methane;5,6,7,8-tetrahydronaphthalen-1-ylboronic acid?
The IUPAC name of 9,10-bis(5,6,7,8-tetrahydronaphthalen-1-yl)anthracene;9,10-dibromoanthracene;methane;5,6,7,8-tetrahydronaphthalen-1-ylboronic acid (CID 159160996) is 9,10-bis(5,6,7,8-tetrahydronaphthalen-1-yl)anthracene;9,10-dibromoanthracene;methane;5,6,7,8-tetrahydronaphthalen-1-ylboronic acid.
What is the SMILES notation for 9,10-bis(5,6,7,8-tetrahydronaphthalen-1-yl)anthracene;9,10-dibromoanthracene;methane;5,6,7,8-tetrahydronaphthalen-1-ylboronic acid?
The canonical SMILES for 9,10-bis(5,6,7,8-tetrahydronaphthalen-1-yl)anthracene;9,10-dibromoanthracene;methane;5,6,7,8-tetrahydronaphthalen-1-ylboronic acid is Brc1c2ccccc2c(Br)c2ccccc12.C.OB(O)c1cccc2c1CCCC2.c1cc2c(c(-c3c4ccccc4c(-c4cccc5c4CCCC5)c4ccccc34)c1)CCCC2.
What is the InChIKey of 9,10-bis(5,6,7,8-tetrahydronaphthalen-1-yl)anthracene;9,10-dibromoanthracene;methane;5,6,7,8-tetrahydronaphthalen-1-ylboronic acid?
The InChIKey is KKMDUYHZDPMBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30.C14H8Br2.C10H13BO2.CH4/c1-3-15-25-23(11-1)13-9-21-27(25)33-29-17-5-7-19-31(29)34(32-20-8-6-18-30(32)33)28-22-10-14-24-12-2-4-16-26(24)28;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;/h5-10,13-14,17-22H,1-4,11-12,15-16H2;1-8H;3,5,7,12-13H,1-2,4,6H2;1H4.
What are the key properties of 9,10-bis(5,6,7,8-tetrahydronaphthalen-1-yl)anthracene;9,10-dibromoanthracene;methane;5,6,7,8-tetrahydronaphthalen-1-ylboronic acid?
9,10-bis(5,6,7,8-tetrahydronaphthalen-1-yl)anthracene;9,10-dibromoanthracene;methane;5,6,7,8-tetrahydronaphthalen-1-ylboronic acid has a molecular weight of 966.71 g/mol, XLogP of 15.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis(5,6,7,8-tetrahydronaphthalen-1-yl)anthracene;9,10-dibromoanthracene;methane;5,6,7,8-tetrahydronaphthalen-1-ylboronic acid is sourced from PubChem (CID 159160996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).