12,20-diphenyl-9,16,23-triazanonacyclo[29.3.1.02,7.09,34.010,15.016,33.017,22.023,32.025,30]pentatriaconta-1(35),2,4,6,10(15),11,13,17(22),18,20,25,27,29,31,33-pentadecaene-8,24-dione

C44H25N3O2 — CID 166768833

IUPAC12,20-diphenyl-9,16,23-triazanonacyclo[29.3.1.02,7.09,34.010,15.016,33.017,22.023,32.025,30]pentatriaconta-1(35),2,4,6,10(15),11,13,17(22),18,20,25,27,29,31,33-pentadecaene-8,24-dione
SMILESO=c1c2ccccc2c2cc3c4ccccc4c(=O)n4c3c3c2n1-c1cc(-c2ccccc2)ccc1N3c1ccc(-c2ccccc2)cc1-4
InChIInChI=1S/C44H25N3O2/c48-43-32-17-9-7-15-30(32)34-25-35-31-16-8-10-18-33(31)44(49)47-39-24-29(27-13-5-2-6-14-27)20-22-37(39)45-36-21-19-28(26-11-3-1-4-12-26)23-38(36)46(43)40(34)42(45)41(35)47/h1-25H
InChIKeyJHAZEAMBWLZQLX-UHFFFAOYSA-N
MW627.70 g/mol
LogP10.03
Rot. Bonds2

About 12,20-diphenyl-9,16,23-triazanonacyclo[29.3.1.02,7.09,34.010,15.016,33.017,22.023,32.025,30]pentatriaconta-1(35),2,4,6,10(15),11,13,17(22),18,20,25,27,29,31,33-pentadecaene-8,24-dione

12,20-diphenyl-9,16,23-triazanonacyclo[29.3.1.02,7.09,34.010,15.016,33.017,22.023,32.025,30]pentatriaconta-1(35),2,4,6,10(15),11,13,17(22),18,20,25,27,29,31,33-pentadecaene-8,24-dione (PubChem CID 166768833) has the molecular formula C44H25N3O2 and a molecular weight of 627.70 g/mol. Its IUPAC name is 12,20-diphenyl-9,16,23-triazanonacyclo[29.3.1.02,7.09,34.010,15.016,33.017,22.023,32.025,30]pentatriaconta-1(35),2,4,6,10(15),11,13,17(22),18,20,25,27,29,31,33-pentadecaene-8,24-dione.

Molecular Properties

Compound Name12,20-diphenyl-9,16,23-triazanonacyclo[29.3.1.02,7.09,34.010,15.016,33.017,22.023,32.025,30]pentatriaconta-1(35),2,4,6,10(15),11,13,17(22),18,20,25,27,29,31,33-pentadecaene-8,24-dione
PubChem CID166768833
Molecular FormulaC44H25N3O2
Molecular Weight627.70 g/mol
Exact Mass627.19
IUPAC Name12,20-diphenyl-9,16,23-triazanonacyclo[29.3.1.02,7.09,34.010,15.016,33.017,22.023,32.025,30]pentatriaconta-1(35),2,4,6,10(15),11,13,17(22),18,20,25,27,29,31,33-pentadecaene-8,24-dione
SMILESO=c1c2ccccc2c2cc3c4ccccc4c(=O)n4c3c3c2n1-c1cc(-c2ccccc2)ccc1N3c1ccc(-c2ccccc2)cc1-4
InChIInChI=1S/C44H25N3O2/c48-43-32-17-9-7-15-30(32)34-25-35-31-16-8-10-18-33(31)44(49)47-39-24-29(27-13-5-2-6-14-27)20-22-37(39)45-36-21-19-28(26-11-3-1-4-12-26)23-38(36)46(43)40(34)42(45)41(35)47/h1-25H
InChIKeyJHAZEAMBWLZQLX-UHFFFAOYSA-N
XLogP10.03
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.70
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 12,20-diphenyl-9,16,23-triazanonacyclo[29.3.1.02,7.09,34.010,15.016,33.017,22.023,32.025,30]pentatriaconta-1(35),2,4,6,10(15),11,13,17(22),18,20,25,27,29,31,33-pentadecaene-8,24-dione with MolForge

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Related Compounds

2-phenyl-5-(10-phenylanthracen-9-yl)phenanthridin-6-one
CID 134576225
11-[4-(3-phenylcarbazol-9-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione
CID 118390314
11-carbazol-9-yl-4,8,14,18-tetraphenyl-1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171467608
2-(3,5-diphenylphenyl)-5-[4-(3,5-diphenylphenyl)phenyl]phenanthridin-6-one
CID 90379886
2-phenyl-5-(3-triphenylen-2-ylphenyl)phenanthridin-6-one
CID 142451944
10,15-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13(18),14,16-nonaen-19-one
CID 146620445
2,5-bis(10-phenylanthracen-9-yl)phenanthridin-6-one
CID 134576418
2-phenyl-5-[4-(10-phenylphenoxazin-3-yl)phenyl]phenanthridin-6-one
CID 137401641
2-[9,10-bis(4-phenylphenyl)anthracen-2-yl]-5-phenylphenanthridin-6-one
CID 134576445
5,10,17-triphenyl-13-(4-phenylphenyl)-1,13-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2(7),3,5,8(21),9,11,14(19),15,17-nonaen-20-one
CID 146379290
5-[4-[4-(6-oxophenanthridin-5-yl)phenyl]phenyl]phenanthridin-6-one
CID 86007842
2-(2-hydroxy-5-phenylphenyl)isoindole-1,3-dione
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Frequently Asked Questions

What is the IUPAC name of 12,20-diphenyl-9,16,23-triazanonacyclo[29.3.1.02,7.09,34.010,15.016,33.017,22.023,32.025,30]pentatriaconta-1(35),2,4,6,10(15),11,13,17(22),18,20,25,27,29,31,33-pentadecaene-8,24-dione?
The IUPAC name of 12,20-diphenyl-9,16,23-triazanonacyclo[29.3.1.02,7.09,34.010,15.016,33.017,22.023,32.025,30]pentatriaconta-1(35),2,4,6,10(15),11,13,17(22),18,20,25,27,29,31,33-pentadecaene-8,24-dione (CID 166768833) is 12,20-diphenyl-9,16,23-triazanonacyclo[29.3.1.02,7.09,34.010,15.016,33.017,22.023,32.025,30]pentatriaconta-1(35),2,4,6,10(15),11,13,17(22),18,20,25,27,29,31,33-pentadecaene-8,24-dione.
What is the SMILES notation for 12,20-diphenyl-9,16,23-triazanonacyclo[29.3.1.02,7.09,34.010,15.016,33.017,22.023,32.025,30]pentatriaconta-1(35),2,4,6,10(15),11,13,17(22),18,20,25,27,29,31,33-pentadecaene-8,24-dione?
The canonical SMILES for 12,20-diphenyl-9,16,23-triazanonacyclo[29.3.1.02,7.09,34.010,15.016,33.017,22.023,32.025,30]pentatriaconta-1(35),2,4,6,10(15),11,13,17(22),18,20,25,27,29,31,33-pentadecaene-8,24-dione is O=c1c2ccccc2c2cc3c4ccccc4c(=O)n4c3c3c2n1-c1cc(-c2ccccc2)ccc1N3c1ccc(-c2ccccc2)cc1-4.
What is the InChIKey of 12,20-diphenyl-9,16,23-triazanonacyclo[29.3.1.02,7.09,34.010,15.016,33.017,22.023,32.025,30]pentatriaconta-1(35),2,4,6,10(15),11,13,17(22),18,20,25,27,29,31,33-pentadecaene-8,24-dione?
The InChIKey is JHAZEAMBWLZQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N3O2/c48-43-32-17-9-7-15-30(32)34-25-35-31-16-8-10-18-33(31)44(49)47-39-24-29(27-13-5-2-6-14-27)20-22-37(39)45-36-21-19-28(26-11-3-1-4-12-26)23-38(36)46(43)40(34)42(45)41(35)47/h1-25H.
What are the key properties of 12,20-diphenyl-9,16,23-triazanonacyclo[29.3.1.02,7.09,34.010,15.016,33.017,22.023,32.025,30]pentatriaconta-1(35),2,4,6,10(15),11,13,17(22),18,20,25,27,29,31,33-pentadecaene-8,24-dione?
12,20-diphenyl-9,16,23-triazanonacyclo[29.3.1.02,7.09,34.010,15.016,33.017,22.023,32.025,30]pentatriaconta-1(35),2,4,6,10(15),11,13,17(22),18,20,25,27,29,31,33-pentadecaene-8,24-dione has a molecular weight of 627.70 g/mol, XLogP of 10.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12,20-diphenyl-9,16,23-triazanonacyclo[29.3.1.02,7.09,34.010,15.016,33.017,22.023,32.025,30]pentatriaconta-1(35),2,4,6,10(15),11,13,17(22),18,20,25,27,29,31,33-pentadecaene-8,24-dione is sourced from PubChem (CID 166768833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).