1,2,3,14-tetrabromopyranthrene-8,16-dione

C30H10Br4O2 — CID 102240137

IUPAC1,2,3,14-tetrabromopyranthrene-8,16-dione
SMILESO=c1c2ccccc2c2cc3c(Br)cc4c(=O)c5c(Br)c(Br)c(Br)cc5c5cc6ccc1c2c6c3c45
InChIInChI=1S/C30H10Br4O2/c31-20-10-19-24-15(17-9-21(32)27(33)28(34)26(17)30(19)36)7-11-5-6-14-23-16(8-18(20)25(24)22(11)23)12-3-1-2-4-13(12)29(14)35/h1-10H
InChIKeyRDSJPZAEISWFTN-UHFFFAOYSA-N
MW722.02 g/mol
LogP9.84
Rot. Bonds

About 1,2,3,14-tetrabromopyranthrene-8,16-dione

1,2,3,14-tetrabromopyranthrene-8,16-dione (PubChem CID 102240137) has the molecular formula C30H10Br4O2 and a molecular weight of 722.02 g/mol. Its IUPAC name is 1,2,3,14-tetrabromopyranthrene-8,16-dione.

Molecular Properties

Compound Name1,2,3,14-tetrabromopyranthrene-8,16-dione
PubChem CID102240137
Molecular FormulaC30H10Br4O2
Molecular Weight722.02 g/mol
Exact Mass717.74
IUPAC Name1,2,3,14-tetrabromopyranthrene-8,16-dione
SMILESO=c1c2ccccc2c2cc3c(Br)cc4c(=O)c5c(Br)c(Br)c(Br)cc5c5cc6ccc1c2c6c3c45
InChIInChI=1S/C30H10Br4O2/c31-20-10-19-24-15(17-9-21(32)27(33)28(34)26(17)30(19)36)7-11-5-6-14-23-16(8-18(20)25(24)22(11)23)12-3-1-2-4-13(12)29(14)35/h1-10H
InChIKeyRDSJPZAEISWFTN-UHFFFAOYSA-N
XLogP9.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.02
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-8,16-dione
CID 3034675
5,6,7,14-tetrabromopyranthrene-8,16-dione
CID 102240172
3,5,6,7-tetrabromopyranthrene-8,16-dione
CID 102240167
nonacyclo[17.11.1.14,8.02,17.03,14.05,30.020,25.027,31.012,32]dotriaconta-1(30),2(17),3(14),4,6,8(32),9,11,15,18,20,22,24,27(31),28-pentadecaene-13,26-dione
CID 4616247
heptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone
CID 44720480
2,11,12,13-tetrabromopyranthrene-8,16-dione
CID 102240150
heptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaene-5,19-dione
CID 137432784
hexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-3-one
CID 23692
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
hexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene-3,24-dione;hexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene-3,24-dione;hexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene-12,15-dione;hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene-12,16-dione;hexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene-12,16-dione;hexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene-12,16-dione
CID 159102283
1,2-dibromopyranthrene
CID 20551485
heptacyclo[15.11.0.02,14.05,13.06,11.018,26.019,24]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),19,21,23,27-tridecaene-12,25-dione
CID 137432794

Frequently Asked Questions

What is the IUPAC name of 1,2,3,14-tetrabromopyranthrene-8,16-dione?
The IUPAC name of 1,2,3,14-tetrabromopyranthrene-8,16-dione (CID 102240137) is 1,2,3,14-tetrabromopyranthrene-8,16-dione.
What is the SMILES notation for 1,2,3,14-tetrabromopyranthrene-8,16-dione?
The canonical SMILES for 1,2,3,14-tetrabromopyranthrene-8,16-dione is O=c1c2ccccc2c2cc3c(Br)cc4c(=O)c5c(Br)c(Br)c(Br)cc5c5cc6ccc1c2c6c3c45.
What is the InChIKey of 1,2,3,14-tetrabromopyranthrene-8,16-dione?
The InChIKey is RDSJPZAEISWFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H10Br4O2/c31-20-10-19-24-15(17-9-21(32)27(33)28(34)26(17)30(19)36)7-11-5-6-14-23-16(8-18(20)25(24)22(11)23)12-3-1-2-4-13(12)29(14)35/h1-10H.
What are the key properties of 1,2,3,14-tetrabromopyranthrene-8,16-dione?
1,2,3,14-tetrabromopyranthrene-8,16-dione has a molecular weight of 722.02 g/mol, XLogP of 9.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,14-tetrabromopyranthrene-8,16-dione is sourced from PubChem (CID 102240137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).