N-methylidene-16-oxo-11,15-diphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-20-carboximidamide

C39H25N5O — CID 168933434

IUPACN-methylidene-16-oxo-11,15-diphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-20-carboximidamide
SMILES[H]/N=C(\N=C)n1c2ccccc2c2cc3c(cc21)c(=O)n(-c1ccccc1)c1cc2c(cc31)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C39H25N5O/c1-41-39(40)44-34-19-11-9-17-27(34)29-20-28-31-21-30-26-16-8-10-18-33(26)42(24-12-4-2-5-13-24)36(30)23-37(31)43(25-14-6-3-7-15-25)38(45)32(28)22-35(29)44/h2-23,40H,1H2/b40-39+
InChIKeyHJLJPFDQNBZRLE-XQQUEIPISA-N
MW579.66 g/mol
LogP8.83
Rot. Bonds2

About N-methylidene-16-oxo-11,15-diphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-20-carboximidamide

N-methylidene-16-oxo-11,15-diphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-20-carboximidamide (PubChem CID 168933434) has the molecular formula C39H25N5O and a molecular weight of 579.66 g/mol. Its IUPAC name is N-methylidene-16-oxo-11,15-diphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-20-carboximidamide.

Molecular Properties

Compound NameN-methylidene-16-oxo-11,15-diphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-20-carboximidamide
PubChem CID168933434
Molecular FormulaC39H25N5O
Molecular Weight579.66 g/mol
Exact Mass579.21
IUPAC NameN-methylidene-16-oxo-11,15-diphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-20-carboximidamide
SMILES[H]/N=C(\N=C)n1c2ccccc2c2cc3c(cc21)c(=O)n(-c1ccccc1)c1cc2c(cc31)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C39H25N5O/c1-41-39(40)44-34-19-11-9-17-27(34)29-20-28-31-21-30-26-16-8-10-18-33(26)42(24-12-4-2-5-13-24)36(30)23-37(31)43(25-14-6-3-7-15-25)38(45)32(28)22-35(29)44/h2-23,40H,1H2/b40-39+
InChIKeyHJLJPFDQNBZRLE-XQQUEIPISA-N
XLogP8.83
TPSA68.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-methylidene-16-oxo-11,15-diphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-20-carboximidamide with MolForge

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Related Compounds

15,20-diphenyl-11-[4-(4-phenylphenyl)phenyl]-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one
CID 168933457
11,15-diphenyl-20-(3-phenylphenyl)-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one
CID 168933422
5-[4-[5-[4-(6-oxophenanthridin-5-yl)phenyl]indolo[3,2-b]carbazol-11-yl]phenyl]phenanthridin-6-one
CID 90379871
15,19,24-triphenyl-15,19,24-triazanonacyclo[19.15.0.02,18.04,16.05,14.06,11.023,35.025,34.028,33]hexatriaconta-1(36),2,4(16),5(14),6,8,10,12,17,21,23(35),25(34),26,28,30,32-hexadecaen-20-one
CID 168933321
11,15,20-triphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-16-thione
CID 168933489
21-phenyl-10-(4-propylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaen-20-one
CID 123790370
16-phenyl-11,19-bis(3-phenylphenyl)-11,16,19-triazaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2(14),3,5,7,9,12,18(26),20,22,24,27-dodecaen-15-one
CID 168933483
2-carbazol-9-yl-5,7-diphenylindolo[2,3-b]carbazole
CID 118504684
5,7-diphenylquinolino[3,2-b]acridine-12,14-dione
CID 146333918
10-phenyl-21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10,21-diazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1(13),2,4,6,8,11,14,16,18-nonaene-20,22-dione
CID 170683303
11-[(3E)-penta-1,3-dien-3-yl]-5-phenylindolo[3,2-b]carbazole
CID 126538258
11,16,26-triphenyl-11,16,26-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1(17),2(14),3,5,7,9,12,18,20,22,24,27-dodecaene-15-thione
CID 168933359

Frequently Asked Questions

What is the IUPAC name of N-methylidene-16-oxo-11,15-diphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-20-carboximidamide?
The IUPAC name of N-methylidene-16-oxo-11,15-diphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-20-carboximidamide (CID 168933434) is N-methylidene-16-oxo-11,15-diphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-20-carboximidamide.
What is the SMILES notation for N-methylidene-16-oxo-11,15-diphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-20-carboximidamide?
The canonical SMILES for N-methylidene-16-oxo-11,15-diphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-20-carboximidamide is [H]/N=C(\N=C)n1c2ccccc2c2cc3c(cc21)c(=O)n(-c1ccccc1)c1cc2c(cc31)c1ccccc1n2-c1ccccc1.
What is the InChIKey of N-methylidene-16-oxo-11,15-diphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-20-carboximidamide?
The InChIKey is HJLJPFDQNBZRLE-XQQUEIPISA-N. The full InChI is InChI=1S/C39H25N5O/c1-41-39(40)44-34-19-11-9-17-27(34)29-20-28-31-21-30-26-16-8-10-18-33(26)42(24-12-4-2-5-13-24)36(30)23-37(31)43(25-14-6-3-7-15-25)38(45)32(28)22-35(29)44/h2-23,40H,1H2/b40-39+.
What are the key properties of N-methylidene-16-oxo-11,15-diphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-20-carboximidamide?
N-methylidene-16-oxo-11,15-diphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-20-carboximidamide has a molecular weight of 579.66 g/mol, XLogP of 8.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylidene-16-oxo-11,15-diphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-20-carboximidamide is sourced from PubChem (CID 168933434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).