21-bromohexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(25),2,4,6,8,10,12,14(26),15,17,19,21,23-tridecaene

C26H15Br — CID 170265949

IUPAC21-bromohexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(25),2,4,6,8,10,12,14(26),15,17,19,21,23-tridecaene
SMILESBrc1c2ccccc2c2c3c(cccc13)-c1ccccc1-c1ccccc1-2
InChIInChI=1S/C26H15Br/c27-26-22-13-6-5-12-21(22)24-19-11-4-3-10-17(19)16-8-1-2-9-18(16)20-14-7-15-23(26)25(20)24/h1-15H
InChIKeyXGZXGPQZEAVUQN-UHFFFAOYSA-N
MW407.31 g/mol
LogP8.07
Rot. Bonds

About 21-bromohexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(25),2,4,6,8,10,12,14(26),15,17,19,21,23-tridecaene

21-bromohexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(25),2,4,6,8,10,12,14(26),15,17,19,21,23-tridecaene (PubChem CID 170265949) has the molecular formula C26H15Br and a molecular weight of 407.31 g/mol. Its IUPAC name is 21-bromohexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(25),2,4,6,8,10,12,14(26),15,17,19,21,23-tridecaene.

Molecular Properties

Compound Name21-bromohexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(25),2,4,6,8,10,12,14(26),15,17,19,21,23-tridecaene
PubChem CID170265949
Molecular FormulaC26H15Br
Molecular Weight407.31 g/mol
Exact Mass406.04
IUPAC Name21-bromohexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(25),2,4,6,8,10,12,14(26),15,17,19,21,23-tridecaene
SMILESBrc1c2ccccc2c2c3c(cccc13)-c1ccccc1-c1ccccc1-2
InChIInChI=1S/C26H15Br/c27-26-22-13-6-5-12-21(22)24-19-11-4-3-10-17(19)16-8-1-2-9-18(16)20-14-7-15-23(26)25(20)24/h1-15H
InChIKeyXGZXGPQZEAVUQN-UHFFFAOYSA-N
XLogP8.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.31
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 21-bromohexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(25),2,4,6,8,10,12,14(26),15,17,19,21,23-tridecaene 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

8-bromo-15-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
CID 137347301
15-bromopentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14(19),15,17-decaene
CID 87763316
1,9,10-tribromoanthracene
CID 151469472
4-(10-bromoanthracen-9-yl)benzo[a]anthracene
CID 86676449
9-anthracen-9-yl-1,10-dibromoanthracene
CID 141260299
octacyclo[19.10.1.02,19.05,18.06,11.012,17.025,32.026,31]dotriaconta-1(32),2(19),3,5(18),6,8,10,12,14,16,20,22,24,26,28,30-hexadecaene
CID 139946483
9,10-bis(2-naphthalen-1-ylphenyl)anthracene
CID 22138017
3-(2-bromophenyl)fluoranthene
CID 58390376
1-(4-fluoranthen-1-ylnaphthalen-1-yl)fluoranthene
CID 139892613
10-bromo-1,8-dinaphthalen-1-ylanthracene
CID 142748884
9-(4-anthracen-9-ylnaphthalen-1-yl)-10-bromoanthracene
CID 58321158
1-(2-bromophenyl)triphenylene
CID 134258474

Frequently Asked Questions

What is the IUPAC name of 21-bromohexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(25),2,4,6,8,10,12,14(26),15,17,19,21,23-tridecaene?
The IUPAC name of 21-bromohexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(25),2,4,6,8,10,12,14(26),15,17,19,21,23-tridecaene (CID 170265949) is 21-bromohexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(25),2,4,6,8,10,12,14(26),15,17,19,21,23-tridecaene.
What is the SMILES notation for 21-bromohexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(25),2,4,6,8,10,12,14(26),15,17,19,21,23-tridecaene?
The canonical SMILES for 21-bromohexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(25),2,4,6,8,10,12,14(26),15,17,19,21,23-tridecaene is Brc1c2ccccc2c2c3c(cccc13)-c1ccccc1-c1ccccc1-2.
What is the InChIKey of 21-bromohexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(25),2,4,6,8,10,12,14(26),15,17,19,21,23-tridecaene?
The InChIKey is XGZXGPQZEAVUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15Br/c27-26-22-13-6-5-12-21(22)24-19-11-4-3-10-17(19)16-8-1-2-9-18(16)20-14-7-15-23(26)25(20)24/h1-15H.
What are the key properties of 21-bromohexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(25),2,4,6,8,10,12,14(26),15,17,19,21,23-tridecaene?
21-bromohexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(25),2,4,6,8,10,12,14(26),15,17,19,21,23-tridecaene has a molecular weight of 407.31 g/mol, XLogP of 8.07, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 21-bromohexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(25),2,4,6,8,10,12,14(26),15,17,19,21,23-tridecaene is sourced from PubChem (CID 170265949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).