6,7,17-tris(1-phenylbenzimidazol-2-yl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione

C59H33N9O3 — CID 89286105

IUPAC6,7,17-tris(1-phenylbenzimidazol-2-yl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione
SMILESO=C1c2ccc3c(=O)n4c5cc(-c6nc7ccccc7n6-c6ccccc6)c(-c6nc7ccccc7n6-c6ccccc6)cc5nc4c4ccc(c2c34)C(=O)N1c1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C59H33N9O3/c69-56-38-30-31-40-52-39(57(70)68(58(40)71)59-63-45-24-12-15-27-49(45)66(59)36-20-8-3-9-21-36)29-28-37(51(38)52)53-62-46-32-41(54-60-43-22-10-13-25-47(43)64(54)34-16-4-1-5-17-34)42(33-50(46)67(53)56)55-61-44-23-11-14-26-48(44)65(55)35-18-6-2-7-19-35/h1-33H
InChIKeyVGHCPNBHVKUCQQ-UHFFFAOYSA-N
MW915.97 g/mol
LogP11.74
Rot. Bonds6

About 6,7,17-tris(1-phenylbenzimidazol-2-yl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione

6,7,17-tris(1-phenylbenzimidazol-2-yl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione (PubChem CID 89286105) has the molecular formula C59H33N9O3 and a molecular weight of 915.97 g/mol. Its IUPAC name is 6,7,17-tris(1-phenylbenzimidazol-2-yl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione.

Molecular Properties

Compound Name6,7,17-tris(1-phenylbenzimidazol-2-yl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione
PubChem CID89286105
Molecular FormulaC59H33N9O3
Molecular Weight915.97 g/mol
Exact Mass915.27
IUPAC Name6,7,17-tris(1-phenylbenzimidazol-2-yl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione
SMILESO=C1c2ccc3c(=O)n4c5cc(-c6nc7ccccc7n6-c6ccccc6)c(-c6nc7ccccc7n6-c6ccccc6)cc5nc4c4ccc(c2c34)C(=O)N1c1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C59H33N9O3/c69-56-38-30-31-40-52-39(57(70)68(58(40)71)59-63-45-24-12-15-27-49(45)66(59)36-20-8-3-9-21-36)29-28-37(51(38)52)53-62-46-32-41(54-60-43-22-10-13-25-47(43)64(54)34-16-4-1-5-17-34)42(33-50(46)67(53)56)55-61-44-23-11-14-26-48(44)65(55)35-18-6-2-7-19-35/h1-33H
InChIKeyVGHCPNBHVKUCQQ-UHFFFAOYSA-N
XLogP11.74
TPSA125.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.97
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6,7,17-tris(1-phenylbenzimidazol-2-yl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7,17-tris(1-phenylbenzimidazol-2-yl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione?
The IUPAC name of 6,7,17-tris(1-phenylbenzimidazol-2-yl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione (CID 89286105) is 6,7,17-tris(1-phenylbenzimidazol-2-yl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione.
What is the SMILES notation for 6,7,17-tris(1-phenylbenzimidazol-2-yl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione?
The canonical SMILES for 6,7,17-tris(1-phenylbenzimidazol-2-yl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione is O=C1c2ccc3c(=O)n4c5cc(-c6nc7ccccc7n6-c6ccccc6)c(-c6nc7ccccc7n6-c6ccccc6)cc5nc4c4ccc(c2c34)C(=O)N1c1nc2ccccc2n1-c1ccccc1.
What is the InChIKey of 6,7,17-tris(1-phenylbenzimidazol-2-yl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione?
The InChIKey is VGHCPNBHVKUCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H33N9O3/c69-56-38-30-31-40-52-39(57(70)68(58(40)71)59-63-45-24-12-15-27-49(45)66(59)36-20-8-3-9-21-36)29-28-37(51(38)52)53-62-46-32-41(54-60-43-22-10-13-25-47(43)64(54)34-16-4-1-5-17-34)42(33-50(46)67(53)56)55-61-44-23-11-14-26-48(44)65(55)35-18-6-2-7-19-35/h1-33H.
What are the key properties of 6,7,17-tris(1-phenylbenzimidazol-2-yl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione?
6,7,17-tris(1-phenylbenzimidazol-2-yl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione has a molecular weight of 915.97 g/mol, XLogP of 11.74, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,17-tris(1-phenylbenzimidazol-2-yl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione is sourced from PubChem (CID 89286105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).