15,17-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one

C44H24N8O — CID 121248141

IUPAC15,17-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
SMILESO=c1c2ccc(-n3c4ccccc4n4c5ccccc5nc34)c3c(-n4c5ccccc5n5c6ccccc6nc45)ccc(c32)c2nc3ccccc3n12
InChIInChI=1S/C44H24N8O/c53-42-26-22-24-38(51-36-20-10-8-18-34(36)49-31-15-5-3-13-29(31)47-44(49)51)40-37(23-21-25(39(26)40)41-45-27-11-1-6-16-32(27)52(41)42)50-35-19-9-7-17-33(35)48-30-14-4-2-12-28(30)46-43(48)50/h1-24H
InChIKeyUHVCKHYUTOVLIH-UHFFFAOYSA-N
MW680.73 g/mol
LogP9.08
Rot. Bonds2

About 15,17-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one

15,17-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one (PubChem CID 121248141) has the molecular formula C44H24N8O and a molecular weight of 680.73 g/mol. Its IUPAC name is 15,17-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one.

Molecular Properties

Compound Name15,17-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
PubChem CID121248141
Molecular FormulaC44H24N8O
Molecular Weight680.73 g/mol
Exact Mass680.21
IUPAC Name15,17-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
SMILESO=c1c2ccc(-n3c4ccccc4n4c5ccccc5nc34)c3c(-n4c5ccccc5n5c6ccccc6nc45)ccc(c32)c2nc3ccccc3n12
InChIInChI=1S/C44H24N8O/c53-42-26-22-24-38(51-36-20-10-8-18-34(36)49-31-15-5-3-13-29(31)47-44(49)51)40-37(23-21-25(39(26)40)41-45-27-11-1-6-16-32(27)52(41)42)50-35-19-9-7-17-33(35)48-30-14-4-2-12-28(30)46-43(48)50/h1-24H
InChIKeyUHVCKHYUTOVLIH-UHFFFAOYSA-N
XLogP9.08
TPSA78.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.73
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 15,17-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one with MolForge

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Related Compounds

15,17-di(carbazol-9-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 121248140
ethane;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione
CID 90702606
methane;propane;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione
CID 157101386
15,17-bis(9,9-dimethylacridin-10-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 121248142
11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbaldehyde
CID 88895903
7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(37),2(40),3(19),4(16),5(39),6,8,10,12,17,20,22,24,26,28,30,34(38)-heptadecaene-15,33-dione
CID 138502089
15,17-dinitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 625090
17-hydroxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 141341157
15-amino-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
CID 3512510
10,17,24-triaza-3-azoniaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,18,20,22,24,26(30),27-tridecaene-11,16-dione
CID 58860123
21,40-dibromo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(37),2(40),3(19),4(16),5(39),6,8,10,12,17,20,22,24,26,28,30,34(38),35-octadecaene-15,33-dione
CID 25007098
8-(17-carboxy-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)naphthalene-1,4,5-tricarboxylic acid
CID 3103599

Frequently Asked Questions

What is the IUPAC name of 15,17-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one?
The IUPAC name of 15,17-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one (CID 121248141) is 15,17-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one.
What is the SMILES notation for 15,17-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one?
The canonical SMILES for 15,17-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one is O=c1c2ccc(-n3c4ccccc4n4c5ccccc5nc34)c3c(-n4c5ccccc5n5c6ccccc6nc45)ccc(c32)c2nc3ccccc3n12.
What is the InChIKey of 15,17-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one?
The InChIKey is UHVCKHYUTOVLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N8O/c53-42-26-22-24-38(51-36-20-10-8-18-34(36)49-31-15-5-3-13-29(31)47-44(49)51)40-37(23-21-25(39(26)40)41-45-27-11-1-6-16-32(27)52(41)42)50-35-19-9-7-17-33(35)48-30-14-4-2-12-28(30)46-43(48)50/h1-24H.
What are the key properties of 15,17-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one?
15,17-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one has a molecular weight of 680.73 g/mol, XLogP of 9.08, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 15,17-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one is sourced from PubChem (CID 121248141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).