2,12-bis(1-methylimidazol-2-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene

C30H24N6 — CID 140592586

IUPAC2,12-bis(1-methylimidazol-2-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene
SMILESCn1ccnc1/C1=C2\C=C/C(=C/C3=N/C(=C(/c4nccn4C)C4=CC=C(/C=C5/C=CC1=N5)C4)C=C3)C2
InChIInChI=1S/C30H24N6/c1-35-13-11-31-29(35)27-21-5-3-19(15-21)17-24-8-10-26(34-24)28(30-32-12-14-36(30)2)22-6-4-20(16-22)18-23-7-9-25(27)33-23/h3-14,17-18H,15-16H2,1-2H3/b19-17-,20-18-,23-18-,24-17-,27-21+,27-25+,28-22+,28-26+
InChIKeyWVXVUIIANDZSPK-MLWUPSGGSA-N
MW468.56 g/mol
LogP5.38
Rot. Bonds2

About 2,12-bis(1-methylimidazol-2-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene

2,12-bis(1-methylimidazol-2-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene (PubChem CID 140592586) has the molecular formula C30H24N6 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2,12-bis(1-methylimidazol-2-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene.

Molecular Properties

Compound Name2,12-bis(1-methylimidazol-2-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene
PubChem CID140592586
Molecular FormulaC30H24N6
Molecular Weight468.56 g/mol
Exact Mass468.21
IUPAC Name2,12-bis(1-methylimidazol-2-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene
SMILESCn1ccnc1/C1=C2\C=C/C(=C/C3=N/C(=C(/c4nccn4C)C4=CC=C(/C=C5/C=CC1=N5)C4)C=C3)C2
InChIInChI=1S/C30H24N6/c1-35-13-11-31-29(35)27-21-5-3-19(15-21)17-24-8-10-26(34-24)28(30-32-12-14-36(30)2)22-6-4-20(16-22)18-23-7-9-25(27)33-23/h3-14,17-18H,15-16H2,1-2H3/b19-17-,20-18-,23-18-,24-17-,27-21+,27-25+,28-22+,28-26+
InChIKeyWVXVUIIANDZSPK-MLWUPSGGSA-N
XLogP5.38
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,12-bis(1-methylimidazol-2-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,12-bis(1-methylimidazol-2-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene?
The IUPAC name of 2,12-bis(1-methylimidazol-2-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene (CID 140592586) is 2,12-bis(1-methylimidazol-2-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene.
What is the SMILES notation for 2,12-bis(1-methylimidazol-2-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene?
The canonical SMILES for 2,12-bis(1-methylimidazol-2-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene is Cn1ccnc1/C1=C2\C=C/C(=C/C3=N/C(=C(/c4nccn4C)C4=CC=C(/C=C5/C=CC1=N5)C4)C=C3)C2.
What is the InChIKey of 2,12-bis(1-methylimidazol-2-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene?
The InChIKey is WVXVUIIANDZSPK-MLWUPSGGSA-N. The full InChI is InChI=1S/C30H24N6/c1-35-13-11-31-29(35)27-21-5-3-19(15-21)17-24-8-10-26(34-24)28(30-32-12-14-36(30)2)22-6-4-20(16-22)18-23-7-9-25(27)33-23/h3-14,17-18H,15-16H2,1-2H3/b19-17-,20-18-,23-18-,24-17-,27-21+,27-25+,28-22+,28-26+.
What are the key properties of 2,12-bis(1-methylimidazol-2-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene?
2,12-bis(1-methylimidazol-2-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene has a molecular weight of 468.56 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-bis(1-methylimidazol-2-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene is sourced from PubChem (CID 140592586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).