CID 89220103

C36H20BBr — CID 89220103

IUPAC—
SMILES[B]c1c2ccccc2cc2c1c(-c1cc3c(Br)c4ccccc4cc3c3ccccc13)cc1ccccc12
InChIInChI=1S/C36H20BBr/c37-35-25-13-5-2-10-22(25)19-31-24-12-4-1-9-21(24)18-32(34(31)35)30-20-33-29(27-15-7-8-16-28(27)30)17-23-11-3-6-14-26(23)36(33)38/h1-20H
InChIKeyITECPWJIRWIOQO-UHFFFAOYSA-N
MW543.27 g/mol
LogP9.83
Rot. Bonds1

About CID 89220103

CID 89220103 (PubChem CID 89220103) has the molecular formula C36H20BBr and a molecular weight of 543.27 g/mol.

Molecular Properties

Compound NameCID 89220103
PubChem CID89220103
Molecular FormulaC36H20BBr
Molecular Weight543.27 g/mol
Exact Mass542.08
IUPAC Name—
SMILES[B]c1c2ccccc2cc2c1c(-c1cc3c(Br)c4ccccc4cc3c3ccccc13)cc1ccccc12
InChIInChI=1S/C36H20BBr/c37-35-25-13-5-2-10-22(25)19-31-24-12-4-1-9-21(24)18-32(34(31)35)30-20-33-29(27-15-7-8-16-28(27)30)17-23-11-3-6-14-26(23)36(33)38/h1-20H
InChIKeyITECPWJIRWIOQO-UHFFFAOYSA-N
XLogP9.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.27
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-5-(7-bromobenzo[a]anthracen-6-yl)benzo[a]anthracene
CID 59412694
CID 89220102
CID 89220102
9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
CID 59805302
7-bromo-3-(7-bromobenzo[a]anthracen-5-yl)benzo[a]anthracene
CID 59412865
hexacyclo[14.7.1.02,7.08,24.09,14.017,22]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene
CID 21480
9,20-dinaphthalen-1-ylhexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
CID 160967595
1,2-dibromopyranthrene
CID 20551485
9-(5-bromonaphthalen-1-yl)phenanthrene
CID 166985687
heptacyclo[14.11.1.02,7.08,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
CID 631772
9-(2-bromo-3-chlorophenyl)phenanthrene
CID 177274939
9-phenanthren-9-ylphenanthren-1-ol
CID 88608615
9-[2-(3-bromophenyl)phenyl]phenanthrene
CID 144984920

Frequently Asked Questions

What is the IUPAC name of CID 89220103?
The IUPAC name of CID 89220103 (CID 89220103) is not available.
What is the SMILES notation for CID 89220103?
The canonical SMILES for CID 89220103 is [B]c1c2ccccc2cc2c1c(-c1cc3c(Br)c4ccccc4cc3c3ccccc13)cc1ccccc12.
What is the InChIKey of CID 89220103?
The InChIKey is ITECPWJIRWIOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20BBr/c37-35-25-13-5-2-10-22(25)19-31-24-12-4-1-9-21(24)18-32(34(31)35)30-20-33-29(27-15-7-8-16-28(27)30)17-23-11-3-6-14-26(23)36(33)38/h1-20H.
What are the key properties of CID 89220103?
CID 89220103 has a molecular weight of 543.27 g/mol, XLogP of 9.83, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89220103 is sourced from PubChem (CID 89220103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).