bis(1,1'-biphenyl);1,2-dibromoperylene

C44H30Br2 — CID 155342059

IUPACbis(1,1'-biphenyl);1,2-dibromoperylene
SMILESBrc1cc2cccc3c4cccc5cccc(c(c1Br)c23)c54.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H10Br2.2C12H10/c21-16-10-12-6-3-8-14-13-7-1-4-11-5-2-9-15(17(11)13)19(18(12)14)20(16)22;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H;2*1-10H
InChIKeyYLTNSZBVZNEODI-UHFFFAOYSA-N
MW718.53 g/mol
LogP13.97
Rot. Bonds2

About bis(1,1'-biphenyl);1,2-dibromoperylene

bis(1,1'-biphenyl);1,2-dibromoperylene (PubChem CID 155342059) has the molecular formula C44H30Br2 and a molecular weight of 718.53 g/mol. Its IUPAC name is bis(1,1'-biphenyl);1,2-dibromoperylene.

Molecular Properties

Compound Namebis(1,1'-biphenyl);1,2-dibromoperylene
PubChem CID155342059
Molecular FormulaC44H30Br2
Molecular Weight718.53 g/mol
Exact Mass716.07
IUPAC Namebis(1,1'-biphenyl);1,2-dibromoperylene
SMILESBrc1cc2cccc3c4cccc5cccc(c(c1Br)c23)c54.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H10Br2.2C12H10/c21-16-10-12-6-3-8-14-13-7-1-4-11-5-2-9-15(17(11)13)19(18(12)14)20(16)22;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H;2*1-10H
InChIKeyYLTNSZBVZNEODI-UHFFFAOYSA-N
XLogP13.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.53
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,8-diphenylperylene
CID 59642615
3,19-diphenyloctacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaene
CID 22639653
4-bromopyrene
CID 3014036
8-(3,5-diphenylphenyl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene
CID 59642382
15-phenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2,4(14),5,7,9(30),10,12,15,17,19,21,23,25(29),26-pentadecaene
CID 58068210
6-bromohexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaen-20-one
CID 122205030
8-phenylhexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene
CID 59642385
ethane;hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene
CID 90911318
4-[4-(10-phenylanthracen-9-yl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaene
CID 167412773
11-bromo-12-perylen-3-yl-9,14-diphenylbenzo[b]triphenylene
CID 88948259
4-(10-phenylanthracen-9-yl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaene
CID 167412900
3,7,15-triphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene
CID 58068171

Frequently Asked Questions

What is the IUPAC name of bis(1,1'-biphenyl);1,2-dibromoperylene?
The IUPAC name of bis(1,1'-biphenyl);1,2-dibromoperylene (CID 155342059) is bis(1,1'-biphenyl);1,2-dibromoperylene.
What is the SMILES notation for bis(1,1'-biphenyl);1,2-dibromoperylene?
The canonical SMILES for bis(1,1'-biphenyl);1,2-dibromoperylene is Brc1cc2cccc3c4cccc5cccc(c(c1Br)c23)c54.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of bis(1,1'-biphenyl);1,2-dibromoperylene?
The InChIKey is YLTNSZBVZNEODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Br2.2C12H10/c21-16-10-12-6-3-8-14-13-7-1-4-11-5-2-9-15(17(11)13)19(18(12)14)20(16)22;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H;2*1-10H.
What are the key properties of bis(1,1'-biphenyl);1,2-dibromoperylene?
bis(1,1'-biphenyl);1,2-dibromoperylene has a molecular weight of 718.53 g/mol, XLogP of 13.97, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1'-biphenyl);1,2-dibromoperylene is sourced from PubChem (CID 155342059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).