2,7-dibromo-10-methyl-9-(2,4,6-trimethylphenyl)acridin-10-ium

C23H20Br2N+ — CID 146013141

IUPAC2,7-dibromo-10-methyl-9-(2,4,6-trimethylphenyl)acridin-10-ium
SMILESCc1cc(C)c(-c2c3cc(Br)ccc3[n+](C)c3ccc(Br)cc23)c(C)c1
InChIInChI=1S/C23H20Br2N/c1-13-9-14(2)22(15(3)10-13)23-18-11-16(24)5-7-20(18)26(4)21-8-6-17(25)12-19(21)23/h5-12H,1-4H3/q+1
InChIKeyPSPLREGIBHRKRV-UHFFFAOYSA-N
MW470.23 g/mol
LogP6.93
Rot. Bonds1

About 2,7-dibromo-10-methyl-9-(2,4,6-trimethylphenyl)acridin-10-ium

2,7-dibromo-10-methyl-9-(2,4,6-trimethylphenyl)acridin-10-ium (PubChem CID 146013141) has the molecular formula C23H20Br2N+ and a molecular weight of 470.23 g/mol. Its IUPAC name is 2,7-dibromo-10-methyl-9-(2,4,6-trimethylphenyl)acridin-10-ium.

Molecular Properties

Compound Name2,7-dibromo-10-methyl-9-(2,4,6-trimethylphenyl)acridin-10-ium
PubChem CID146013141
Molecular FormulaC23H20Br2N+
Molecular Weight470.23 g/mol
Exact Mass468.00
IUPAC Name2,7-dibromo-10-methyl-9-(2,4,6-trimethylphenyl)acridin-10-ium
SMILESCc1cc(C)c(-c2c3cc(Br)ccc3[n+](C)c3ccc(Br)cc23)c(C)c1
InChIInChI=1S/C23H20Br2N/c1-13-9-14(2)22(15(3)10-13)23-18-11-16(24)5-7-20(18)26(4)21-8-6-17(25)12-19(21)23/h5-12H,1-4H3/q+1
InChIKeyPSPLREGIBHRKRV-UHFFFAOYSA-N
XLogP6.93
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.23
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,7-dibromo-9,10-bis(2,4,6-trimethylphenyl)anthracene
CID 122211762
2,7-dibromo-10-methyl-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium
CID 177117630
3,5-dimethyl-2-(10-methylacridin-10-ium-9-yl)phenol
CID 154709083
56,65,69,73,77,84-hexakis(2,4,6-trimethylphenyl)nonadecacyclo[48.4.4.45,10.414,19.423,28.432,37.241,44.246,49.14,55.053,57.113,76.122,72.131,68.140,64.161,62.08,78.017,74.026,70.035,66]tetraoctaconta-1(54),2,4(59),5(79),6,8,10(76),11,13(80),14(75),15,17,19(72),20,22(81),23(71),24,26,28(68),29,31(82),32(67),33,35(66),36,38,40(83),41(63),42,44(62),45,47,49(60),50(58),51,53(57),55,61(84),64,69,73,77-dotetracontaene
CID 177452614
7,18,29,40,51,62,68,71,74,77,80,83-dodecakis(2,4,6-trimethylphenyl)nonadecacyclo[61.3.1.12,6.15,9.18,12.113,17.116,20.119,23.124,28.127,31.130,34.135,39.138,42.141,45.146,50.149,53.152,56.157,61.160,64]tetraoctaconta-1(67),2(84),3,5,7,9(83),10,12(82),13(81),14,16,18,20(80),21,23(79),24(78),25,27,29,31(77),32,34(76),35(75),36,38(74),39,41,43,45(73),46(72),47,49(71),50,52,54,56(70),57(69),58,60(68),61,63,65-dotetracontaene
CID 122211763
6-bromo-3-ethyl-1-methylquinazoline-1,3-diium-2,4-diol
CID 78577840
9,20-bis(2,4,6-trimethylphenyl)octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene
CID 71816692
18,19-dibromo-11,26-bis(2,4,6-trimethylphenyl)decacyclo[20.12.0.02,15.03,12.04,33.05,10.06,31.016,21.025,34.027,32]tetratriaconta-1(22),2(15),3,5,7,9,11,13,16,18,20,23,25,27,29,31,33-heptadecaene
CID 71816693
2,8-dibromo-5,6-bis(4-bromo-3,5-dimethylphenyl)-11,12-bis(3,5-dimethylphenyl)tetracene
CID 10123974
1-bromo-3-chloro-5-methylbenzene;4-bromo-1-fluoro-2-methylbenzene
CID 142310411
3-bromo-5,7-dimethylquinoline
CID 102493298
11-bromo-7-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridine
CID 154611098

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-10-methyl-9-(2,4,6-trimethylphenyl)acridin-10-ium?
The IUPAC name of 2,7-dibromo-10-methyl-9-(2,4,6-trimethylphenyl)acridin-10-ium (CID 146013141) is 2,7-dibromo-10-methyl-9-(2,4,6-trimethylphenyl)acridin-10-ium.
What is the SMILES notation for 2,7-dibromo-10-methyl-9-(2,4,6-trimethylphenyl)acridin-10-ium?
The canonical SMILES for 2,7-dibromo-10-methyl-9-(2,4,6-trimethylphenyl)acridin-10-ium is Cc1cc(C)c(-c2c3cc(Br)ccc3[n+](C)c3ccc(Br)cc23)c(C)c1.
What is the InChIKey of 2,7-dibromo-10-methyl-9-(2,4,6-trimethylphenyl)acridin-10-ium?
The InChIKey is PSPLREGIBHRKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Br2N/c1-13-9-14(2)22(15(3)10-13)23-18-11-16(24)5-7-20(18)26(4)21-8-6-17(25)12-19(21)23/h5-12H,1-4H3/q+1.
What are the key properties of 2,7-dibromo-10-methyl-9-(2,4,6-trimethylphenyl)acridin-10-ium?
2,7-dibromo-10-methyl-9-(2,4,6-trimethylphenyl)acridin-10-ium has a molecular weight of 470.23 g/mol, XLogP of 6.93, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-10-methyl-9-(2,4,6-trimethylphenyl)acridin-10-ium is sourced from PubChem (CID 146013141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).