18-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-15-phenyl-5-oxa-15,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene

C46H31N5O — CID 154976982

IUPAC18-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-15-phenyl-5-oxa-15,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene
SMILESC=C/C=C(\C=C/C)c1nc(-c2ccccc2)nc(-n2c3ccccc3c3ccc4c5cc6oc7ccccc7c6cc5n(-c5ccccc5)c4c32)n1
InChIInChI=1S/C46H31N5O/c1-3-15-29(16-4-2)44-47-45(30-17-7-5-8-18-30)49-46(48-44)51-38-23-13-11-21-32(38)34-25-26-35-36-28-41-37(33-22-12-14-24-40(33)52-41)27-39(36)50(42(35)43(34)51)31-19-9-6-10-20-31/h3-28H,1H2,2H3/b16-4-,29-15+
InChIKeyOBLMHVJFMXMKAD-FJDLNODVSA-N
MW669.79 g/mol
LogP11.78
Rot. Bonds6

About 18-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-15-phenyl-5-oxa-15,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene

18-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-15-phenyl-5-oxa-15,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene (PubChem CID 154976982) has the molecular formula C46H31N5O and a molecular weight of 669.79 g/mol. Its IUPAC name is 18-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-15-phenyl-5-oxa-15,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene.

Molecular Properties

Compound Name18-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-15-phenyl-5-oxa-15,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene
PubChem CID154976982
Molecular FormulaC46H31N5O
Molecular Weight669.79 g/mol
Exact Mass669.25
IUPAC Name18-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-15-phenyl-5-oxa-15,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene
SMILESC=C/C=C(\C=C/C)c1nc(-c2ccccc2)nc(-n2c3ccccc3c3ccc4c5cc6oc7ccccc7c6cc5n(-c5ccccc5)c4c32)n1
InChIInChI=1S/C46H31N5O/c1-3-15-29(16-4-2)44-47-45(30-17-7-5-8-18-30)49-46(48-44)51-38-23-13-11-21-32(38)34-25-26-35-36-28-41-37(33-22-12-14-24-40(33)52-41)27-39(36)50(42(35)43(34)51)31-19-9-6-10-20-31/h3-28H,1H2,2H3/b16-4-,29-15+
InChIKeyOBLMHVJFMXMKAD-FJDLNODVSA-N
XLogP11.78
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.79
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 18-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-15-phenyl-5-oxa-15,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

15-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene
CID 140957247
2-dibenzofuran-4-yl-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 167152146
11-phenyl-12-[4-phenyl-6-(8-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 169014275
8-[9-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-3-yl]benzo[c]chromen-6-one
CID 155131112
11-dibenzofuran-2-yl-12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazole
CID 118479991
12-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-11-(4-phenylphenyl)-5-[9-phenyl-6-[4-(9-phenylcarbazol-3-yl)-6-(5-phenylindolo[3,2-b]carbazol-11-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]indolo[2,3-a]carbazole
CID 163929816
9-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-methylcarbazole
CID 144884391
12-[4-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
CID 142308601
3-carbazol-9-yl-11-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-12-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 168729255
11-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenylindolo[3,2-b]carbazole
CID 118154464
19-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene
CID 140957360
12-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-11-[4-(3-phenylphenyl)phenyl]indolo[2,3-a]carbazole
CID 165165502

Frequently Asked Questions

What is the IUPAC name of 18-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-15-phenyl-5-oxa-15,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene?
The IUPAC name of 18-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-15-phenyl-5-oxa-15,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene (CID 154976982) is 18-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-15-phenyl-5-oxa-15,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene.
What is the SMILES notation for 18-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-15-phenyl-5-oxa-15,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene?
The canonical SMILES for 18-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-15-phenyl-5-oxa-15,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene is C=C/C=C(\C=C/C)c1nc(-c2ccccc2)nc(-n2c3ccccc3c3ccc4c5cc6oc7ccccc7c6cc5n(-c5ccccc5)c4c32)n1.
What is the InChIKey of 18-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-15-phenyl-5-oxa-15,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene?
The InChIKey is OBLMHVJFMXMKAD-FJDLNODVSA-N. The full InChI is InChI=1S/C46H31N5O/c1-3-15-29(16-4-2)44-47-45(30-17-7-5-8-18-30)49-46(48-44)51-38-23-13-11-21-32(38)34-25-26-35-36-28-41-37(33-22-12-14-24-40(33)52-41)27-39(36)50(42(35)43(34)51)31-19-9-6-10-20-31/h3-28H,1H2,2H3/b16-4-,29-15+.
What are the key properties of 18-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-15-phenyl-5-oxa-15,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene?
18-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-15-phenyl-5-oxa-15,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene has a molecular weight of 669.79 g/mol, XLogP of 11.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-15-phenyl-5-oxa-15,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene is sourced from PubChem (CID 154976982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).