7,9-bis(1H-benzimidazol-2-yl)-4-azahexacyclo[10.9.1.113,17.02,6.08,22.021,23]tricosa-1,6,8,10,12(22),13,15,17(23),18,20-decaene-3,5-dione

C36H19N5O2 — CID 22463782

IUPAC7,9-bis(1H-benzimidazol-2-yl)-4-azahexacyclo[10.9.1.113,17.02,6.08,22.021,23]tricosa-1,6,8,10,12(22),13,15,17(23),18,20-decaene-3,5-dione
SMILESO=c1[nH]c(=O)c2c1c(-c1nc3ccccc3[nH]1)c1c(-c3nc4ccccc4[nH]3)ccc3c4cccc5cccc(c54)c2c13
InChIInChI=1S/C36H19N5O2/c42-35-31-28-20-10-6-8-17-7-5-9-18(26(17)20)19-15-16-21(33-37-22-11-1-2-12-23(22)38-33)29(27(19)28)30(32(31)36(43)41-35)34-39-24-13-3-4-14-25(24)40-34/h1-16H,(H,37,38)(H,39,40)(H,41,42,43)
InChIKeyJJXSHPFRKKJOSE-UHFFFAOYSA-N
MW553.58 g/mol
LogP7.46
Rot. Bonds2

About 7,9-bis(1H-benzimidazol-2-yl)-4-azahexacyclo[10.9.1.113,17.02,6.08,22.021,23]tricosa-1,6,8,10,12(22),13,15,17(23),18,20-decaene-3,5-dione

7,9-bis(1H-benzimidazol-2-yl)-4-azahexacyclo[10.9.1.113,17.02,6.08,22.021,23]tricosa-1,6,8,10,12(22),13,15,17(23),18,20-decaene-3,5-dione (PubChem CID 22463782) has the molecular formula C36H19N5O2 and a molecular weight of 553.58 g/mol. Its IUPAC name is 7,9-bis(1H-benzimidazol-2-yl)-4-azahexacyclo[10.9.1.113,17.02,6.08,22.021,23]tricosa-1,6,8,10,12(22),13,15,17(23),18,20-decaene-3,5-dione.

Molecular Properties

Compound Name7,9-bis(1H-benzimidazol-2-yl)-4-azahexacyclo[10.9.1.113,17.02,6.08,22.021,23]tricosa-1,6,8,10,12(22),13,15,17(23),18,20-decaene-3,5-dione
PubChem CID22463782
Molecular FormulaC36H19N5O2
Molecular Weight553.58 g/mol
Exact Mass553.15
IUPAC Name7,9-bis(1H-benzimidazol-2-yl)-4-azahexacyclo[10.9.1.113,17.02,6.08,22.021,23]tricosa-1,6,8,10,12(22),13,15,17(23),18,20-decaene-3,5-dione
SMILESO=c1[nH]c(=O)c2c1c(-c1nc3ccccc3[nH]1)c1c(-c3nc4ccccc4[nH]3)ccc3c4cccc5cccc(c54)c2c13
InChIInChI=1S/C36H19N5O2/c42-35-31-28-20-10-6-8-17-7-5-9-18(26(17)20)19-15-16-21(33-37-22-11-1-2-12-23(22)38-33)29(27(19)28)30(32(31)36(43)41-35)34-39-24-13-3-4-14-25(24)40-34/h1-16H,(H,37,38)(H,39,40)(H,41,42,43)
InChIKeyJJXSHPFRKKJOSE-UHFFFAOYSA-N
XLogP7.46
TPSA107.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.58
LogP ≤ 57.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,9-bis(1H-benzimidazol-2-yl)-4-azahexacyclo[10.9.1.113,17.02,6.08,22.021,23]tricosa-1,6,8,10,12(22),13,15,17(23),18,20-decaene-3,5-dione?
The IUPAC name of 7,9-bis(1H-benzimidazol-2-yl)-4-azahexacyclo[10.9.1.113,17.02,6.08,22.021,23]tricosa-1,6,8,10,12(22),13,15,17(23),18,20-decaene-3,5-dione (CID 22463782) is 7,9-bis(1H-benzimidazol-2-yl)-4-azahexacyclo[10.9.1.113,17.02,6.08,22.021,23]tricosa-1,6,8,10,12(22),13,15,17(23),18,20-decaene-3,5-dione.
What is the SMILES notation for 7,9-bis(1H-benzimidazol-2-yl)-4-azahexacyclo[10.9.1.113,17.02,6.08,22.021,23]tricosa-1,6,8,10,12(22),13,15,17(23),18,20-decaene-3,5-dione?
The canonical SMILES for 7,9-bis(1H-benzimidazol-2-yl)-4-azahexacyclo[10.9.1.113,17.02,6.08,22.021,23]tricosa-1,6,8,10,12(22),13,15,17(23),18,20-decaene-3,5-dione is O=c1[nH]c(=O)c2c1c(-c1nc3ccccc3[nH]1)c1c(-c3nc4ccccc4[nH]3)ccc3c4cccc5cccc(c54)c2c13.
What is the InChIKey of 7,9-bis(1H-benzimidazol-2-yl)-4-azahexacyclo[10.9.1.113,17.02,6.08,22.021,23]tricosa-1,6,8,10,12(22),13,15,17(23),18,20-decaene-3,5-dione?
The InChIKey is JJXSHPFRKKJOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19N5O2/c42-35-31-28-20-10-6-8-17-7-5-9-18(26(17)20)19-15-16-21(33-37-22-11-1-2-12-23(22)38-33)29(27(19)28)30(32(31)36(43)41-35)34-39-24-13-3-4-14-25(24)40-34/h1-16H,(H,37,38)(H,39,40)(H,41,42,43).
What are the key properties of 7,9-bis(1H-benzimidazol-2-yl)-4-azahexacyclo[10.9.1.113,17.02,6.08,22.021,23]tricosa-1,6,8,10,12(22),13,15,17(23),18,20-decaene-3,5-dione?
7,9-bis(1H-benzimidazol-2-yl)-4-azahexacyclo[10.9.1.113,17.02,6.08,22.021,23]tricosa-1,6,8,10,12(22),13,15,17(23),18,20-decaene-3,5-dione has a molecular weight of 553.58 g/mol, XLogP of 7.46, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-bis(1H-benzimidazol-2-yl)-4-azahexacyclo[10.9.1.113,17.02,6.08,22.021,23]tricosa-1,6,8,10,12(22),13,15,17(23),18,20-decaene-3,5-dione is sourced from PubChem (CID 22463782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).