1,2-dibromopyranthrene

C30H14Br2 — CID 20551485

IUPAC1,2-dibromopyranthrene
SMILESBrc1ccc2c(cc3ccc4cc5c6ccccc6cc6ccc7cc2c3c4c7c65)c1Br
InChIInChI=1S/C30H14Br2/c31-25-10-9-21-23-13-19-7-5-16-11-15-3-1-2-4-20(15)22-12-18-8-6-17(14-24(21)30(25)32)27(23)29(18)28(19)26(16)22/h1-14H
InChIKeyXRMAQAAQKSNZPC-UHFFFAOYSA-N
MW534.25 g/mol
LogP10.16
Rot. Bonds

About 1,2-dibromopyranthrene

1,2-dibromopyranthrene (PubChem CID 20551485) has the molecular formula C30H14Br2 and a molecular weight of 534.25 g/mol. Its IUPAC name is 1,2-dibromopyranthrene.

Molecular Properties

Compound Name1,2-dibromopyranthrene
PubChem CID20551485
Molecular FormulaC30H14Br2
Molecular Weight534.25 g/mol
Exact Mass531.95
IUPAC Name1,2-dibromopyranthrene
SMILESBrc1ccc2c(cc3ccc4cc5c6ccccc6cc6ccc7cc2c3c4c7c65)c1Br
InChIInChI=1S/C30H14Br2/c31-25-10-9-21-23-13-19-7-5-16-11-15-3-1-2-4-20(15)22-12-18-8-6-17(14-24(21)30(25)32)27(23)29(18)28(19)26(16)22/h1-14H
InChIKeyXRMAQAAQKSNZPC-UHFFFAOYSA-N
XLogP10.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.25
LogP ≤ 510.16
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'}

Analyze 1,2-dibromopyranthrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2,3,4-tetrabromopyranthrene
CID 87207696
1,2-dibromopicene
CID 90833242
decacyclo[22.11.1.02,22.03,19.04,12.05,35.06,11.013,18.025,30.032,36]hexatriaconta-1,3(19),4(12),5(35),6,8,10,13,15,17,20,22,24(36),25,27,29,31,33-octadecaene
CID 635064
1,2-dibromopyranthrene-8,16-dione
CID 3034675
nonacyclo[14.14.2.02,11.03,8.04,29.012,32.019,31.021,30.022,27]dotriaconta-1(31),2(11),3(8),4,6,9,12,14,16(32),17,19,21(30),22,24,26,28-hexadecaene
CID 21083013
octacyclo[19.7.1.12,6.03,20.04,17.05,14.08,13.025,29]triaconta-1(28),2(30),3(20),4(17),5(14),6,8,10,12,15,18,21,23,25(29),26-pentadecaene
CID 21082965
2-bromoheptacyclo[16.12.0.03,16.04,13.05,10.019,28.020,25]triaconta-1(18),2,4(13),5,7,9,11,14,16,19(28),20,22,24,26,29-pentadecaene
CID 134983597
decacyclo[15.15.1.16,30.02,15.03,12.04,31.05,10.021,33.023,32.024,29]tetratriaconta-1(33),2(15),3(12),4,6,8,10,13,16,18,20,22,24,26,28,30(34),31-heptadecaene
CID 21083061
decacyclo[20.12.0.02,11.03,8.04,33.012,21.015,20.019,24.023,28.029,34]tetratriaconta-1,3(8),4,6,9,11,13,15(20),16,18,21,23,25,27,29,31,33-heptadecaene;heptacyclo[12.12.0.02,11.03,8.04,25.015,20.021,26]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21(26),22,24-tridecaene;heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene;heptacyclo[15.7.1.12,6.03,16.04,13.05,10.021,25]hexacosa-1(24),2(26),3(16),4(13),5(10),6,8,11,14,17,19,21(25),22-tridecaene;heptacyclo[16.8.0.02,11.03,8.04,25.012,17.021,26]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21(26),22,24-tridecaene;heptacyclo[14.10.2.02,7.08,28.010,15.019,27.020,25]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19(27),20,22,24-tetradecaene;heptacyclo[16.12.0.02,15.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene;nonacyclo[16.12.0.02,15.03,12.04,9.05,30.06,27.020,29.023,28]triaconta-1(18),2(15),3(12),4(9),5,7,10,13,16,19,21,23(28),24,26,29-pentadecaene;octacyclo[14.10.2.02,15.03,12.04,9.05,26.020,28.023,27]octacosa-1(26),2(15),3(12),4(9),5,7,10,13,16,18,20(28),21,23(27),24-tetradecaene;octacyclo[14.10.2.27,10.02,15.03,8.09,14.020,28.023,27]triaconta-1(26),2(15),3,5,7,9,11,13,16,18,20(28),21,23(27),24,29-pentadecaene
CID 163503636
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
heptacyclo[16.12.0.02,15.03,12.04,9.020,29.021,26]triaconta-1(30),2(15),3(12),4,6,8,10,13,16,18,20(29),21,23,25,27-pentadecaene
CID 155637443

Frequently Asked Questions

What is the IUPAC name of 1,2-dibromopyranthrene?
The IUPAC name of 1,2-dibromopyranthrene (CID 20551485) is 1,2-dibromopyranthrene.
What is the SMILES notation for 1,2-dibromopyranthrene?
The canonical SMILES for 1,2-dibromopyranthrene is Brc1ccc2c(cc3ccc4cc5c6ccccc6cc6ccc7cc2c3c4c7c65)c1Br.
What is the InChIKey of 1,2-dibromopyranthrene?
The InChIKey is XRMAQAAQKSNZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H14Br2/c31-25-10-9-21-23-13-19-7-5-16-11-15-3-1-2-4-20(15)22-12-18-8-6-17(14-24(21)30(25)32)27(23)29(18)28(19)26(16)22/h1-14H.
What are the key properties of 1,2-dibromopyranthrene?
1,2-dibromopyranthrene has a molecular weight of 534.25 g/mol, XLogP of 10.16, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromopyranthrene is sourced from PubChem (CID 20551485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).