2,3,4,5,6-pentabromo-2H-pyranthren-1-one

C30H11Br5O — CID 154122200

IUPAC2,3,4,5,6-pentabromo-2H-pyranthren-1-one
SMILESO=C1c2cc3ccc4cc5c6ccccc6cc6cc(Br)c7c(Br)c(c2C(Br)=C(Br)C1Br)c3c4c7c65
InChIInChI=1S/C30H11Br5O/c31-18-10-14-7-11-3-1-2-4-15(11)16-8-12-5-6-13-9-17-22(27(33)28(34)29(35)30(17)36)25-21(13)20(12)24(19(14)16)23(18)26(25)32/h1-10,29H
InChIKeyJEVKTLOKAGPZLK-UHFFFAOYSA-N
MW786.94 g/mol
LogP11.42
Rot. Bonds

About 2,3,4,5,6-pentabromo-2H-pyranthren-1-one

2,3,4,5,6-pentabromo-2H-pyranthren-1-one (PubChem CID 154122200) has the molecular formula C30H11Br5O and a molecular weight of 786.94 g/mol. Its IUPAC name is 2,3,4,5,6-pentabromo-2H-pyranthren-1-one.

Molecular Properties

Compound Name2,3,4,5,6-pentabromo-2H-pyranthren-1-one
PubChem CID154122200
Molecular FormulaC30H11Br5O
Molecular Weight786.94 g/mol
Exact Mass781.67
IUPAC Name2,3,4,5,6-pentabromo-2H-pyranthren-1-one
SMILESO=C1c2cc3ccc4cc5c6ccccc6cc6cc(Br)c7c(Br)c(c2C(Br)=C(Br)C1Br)c3c4c7c65
InChIInChI=1S/C30H11Br5O/c31-18-10-14-7-11-3-1-2-4-15(11)16-8-12-5-6-13-9-17-22(27(33)28(34)29(35)30(17)36)25-21(13)20(12)24(19(14)16)23(18)26(25)32/h1-10,29H
InChIKeyJEVKTLOKAGPZLK-UHFFFAOYSA-N
XLogP11.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.94
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

1,2-dibromopyranthrene
CID 20551485
2-amino-2H-pyranthren-1-one
CID 154082960
1,2,3,4-tetrabromopyranthrene
CID 87207696
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
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
decacyclo[19.15.1.12,34.03,12.04,9.013,37.015,20.023,36.026,35.028,33]octatriaconta-1,3(12),4,6,8,13,15,17,19,21(37),22,24,26,28,30,32,34(38),35-octadecaen-10-one
CID 154169269
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
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
4-(10-bromoanthracen-9-yl)benzo[a]anthracene
CID 86676449
benzo[a]pyrene;hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),12,14(19),15,17-undecaene;naphtho[1,2-b]phenanthrene
CID 165012691
spiro[20,21-diazanonacyclo[15.13.1.14,30.02,15.03,12.05,10.018,25.019,22.027,31]dotriaconta-1,3,5,7,9,11,13,15,17(31),18(25),19(22),20,26,28,30(32)-pentadecaene-23,3'-diazirine]-24-one
CID 141078756

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentabromo-2H-pyranthren-1-one?
The IUPAC name of 2,3,4,5,6-pentabromo-2H-pyranthren-1-one (CID 154122200) is 2,3,4,5,6-pentabromo-2H-pyranthren-1-one.
What is the SMILES notation for 2,3,4,5,6-pentabromo-2H-pyranthren-1-one?
The canonical SMILES for 2,3,4,5,6-pentabromo-2H-pyranthren-1-one is O=C1c2cc3ccc4cc5c6ccccc6cc6cc(Br)c7c(Br)c(c2C(Br)=C(Br)C1Br)c3c4c7c65.
What is the InChIKey of 2,3,4,5,6-pentabromo-2H-pyranthren-1-one?
The InChIKey is JEVKTLOKAGPZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H11Br5O/c31-18-10-14-7-11-3-1-2-4-15(11)16-8-12-5-6-13-9-17-22(27(33)28(34)29(35)30(17)36)25-21(13)20(12)24(19(14)16)23(18)26(25)32/h1-10,29H.
What are the key properties of 2,3,4,5,6-pentabromo-2H-pyranthren-1-one?
2,3,4,5,6-pentabromo-2H-pyranthren-1-one has a molecular weight of 786.94 g/mol, XLogP of 11.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentabromo-2H-pyranthren-1-one is sourced from PubChem (CID 154122200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).