1,2,3,4-tetrabromopyranthrene

C30H12Br4 — CID 87207696

IUPAC1,2,3,4-tetrabromopyranthrene
SMILESBrc1c(Br)c(Br)c2c(cc3ccc4cc5c6ccccc6cc6ccc7cc2c3c4c7c65)c1Br
InChIInChI=1S/C30H12Br4/c31-27-21-12-15-6-8-16-10-19-18-4-2-1-3-13(18)9-14-5-7-17-11-20(23(15)25(16)24(17)22(14)19)26(21)28(32)30(34)29(27)33/h1-12H
InChIKeyAYGXOMVKHWTMHI-UHFFFAOYSA-N
MW692.04 g/mol
LogP11.68
Rot. Bonds

About 1,2,3,4-tetrabromopyranthrene

1,2,3,4-tetrabromopyranthrene (PubChem CID 87207696) has the molecular formula C30H12Br4 and a molecular weight of 692.04 g/mol. Its IUPAC name is 1,2,3,4-tetrabromopyranthrene.

Molecular Properties

Compound Name1,2,3,4-tetrabromopyranthrene
PubChem CID87207696
Molecular FormulaC30H12Br4
Molecular Weight692.04 g/mol
Exact Mass687.77
IUPAC Name1,2,3,4-tetrabromopyranthrene
SMILESBrc1c(Br)c(Br)c2c(cc3ccc4cc5c6ccccc6cc6ccc7cc2c3c4c7c65)c1Br
InChIInChI=1S/C30H12Br4/c31-27-21-12-15-6-8-16-10-19-18-4-2-1-3-13(18)9-14-5-7-17-11-20(23(15)25(16)24(17)22(14)19)26(21)28(32)30(34)29(27)33/h1-12H
InChIKeyAYGXOMVKHWTMHI-UHFFFAOYSA-N
XLogP11.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.04
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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
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
heptacyclo[12.12.0.02,11.03,8.04,25.017,26.019,24]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaene
CID 6455215
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[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
tris(naphtho[1,2-b]phenanthrene);bis(pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene)
CID 160566024
naphtho[1,2-b]phenanthrene
CID 5889
heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene;tetracene
CID 173170734
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
cyclopenta[a]fluorene-1,2-dione
CID 87349541

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrabromopyranthrene?
The IUPAC name of 1,2,3,4-tetrabromopyranthrene (CID 87207696) is 1,2,3,4-tetrabromopyranthrene.
What is the SMILES notation for 1,2,3,4-tetrabromopyranthrene?
The canonical SMILES for 1,2,3,4-tetrabromopyranthrene is Brc1c(Br)c(Br)c2c(cc3ccc4cc5c6ccccc6cc6ccc7cc2c3c4c7c65)c1Br.
What is the InChIKey of 1,2,3,4-tetrabromopyranthrene?
The InChIKey is AYGXOMVKHWTMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H12Br4/c31-27-21-12-15-6-8-16-10-19-18-4-2-1-3-13(18)9-14-5-7-17-11-20(23(15)25(16)24(17)22(14)19)26(21)28(32)30(34)29(27)33/h1-12H.
What are the key properties of 1,2,3,4-tetrabromopyranthrene?
1,2,3,4-tetrabromopyranthrene has a molecular weight of 692.04 g/mol, XLogP of 11.68, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrabromopyranthrene is sourced from PubChem (CID 87207696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).