14-[4-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene

C45H33N5 — CID 144508186

IUPAC14-[4-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
SMILESC/C=C\C(=C/CC)c1nc(-c2ccccc2)nc(-c2ccc(-c3ccc4c(c3)c3c5ccccc5ccc3c3nc5ccccc5n43)cc2)n1
InChIInChI=1S/C45H33N5/c1-3-12-31(13-4-2)42-47-43(32-15-6-5-7-16-32)49-44(48-42)33-22-20-29(21-23-33)34-25-27-39-37(28-34)41-35-17-9-8-14-30(35)24-26-36(41)45-46-38-18-10-11-19-40(38)50(39)45/h3,5-28H,4H2,1-2H3/b12-3-,31-13+
InChIKeyRUWJHXUQOOFAPF-REPGNSOQSA-N
MW643.79 g/mol
LogP11.50
Rot. Bonds6

About 14-[4-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene

14-[4-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene (PubChem CID 144508186) has the molecular formula C45H33N5 and a molecular weight of 643.79 g/mol. Its IUPAC name is 14-[4-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene.

Molecular Properties

Compound Name14-[4-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
PubChem CID144508186
Molecular FormulaC45H33N5
Molecular Weight643.79 g/mol
Exact Mass643.27
IUPAC Name14-[4-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
SMILESC/C=C\C(=C/CC)c1nc(-c2ccccc2)nc(-c2ccc(-c3ccc4c(c3)c3c5ccccc5ccc3c3nc5ccccc5n43)cc2)n1
InChIInChI=1S/C45H33N5/c1-3-12-31(13-4-2)42-47-43(32-15-6-5-7-16-32)49-44(48-42)33-22-20-29(21-23-33)34-25-27-39-37(28-34)41-35-17-9-8-14-30(35)24-26-36(41)45-46-38-18-10-11-19-40(38)50(39)45/h3,5-28H,4H2,1-2H3/b12-3-,31-13+
InChIKeyRUWJHXUQOOFAPF-REPGNSOQSA-N
XLogP11.50
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.79
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 14-[4-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-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

13-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 71230060
14-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 89391817
13-phenanthren-3-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 122593145
N-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-N-phenylnaphthalen-1-amine
CID 71229682
14-ethyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 122533720
N,N-bis(4-phenylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-13-amine
CID 71229621
N-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-10-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 58037906
14-(4-phenylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene
CID 71229956
10-[6-(6-naphthalen-2-ylnaphthalen-2-yl)naphthalen-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58037984
14-(4-naphthalen-2-ylphenyl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene
CID 71229598
25-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
CID 90432567
11-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[a]carbazole;13-phenanthren-3-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 158661900

Frequently Asked Questions

What is the IUPAC name of 14-[4-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?
The IUPAC name of 14-[4-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene (CID 144508186) is 14-[4-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene.
What is the SMILES notation for 14-[4-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?
The canonical SMILES for 14-[4-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene is C/C=C\C(=C/CC)c1nc(-c2ccccc2)nc(-c2ccc(-c3ccc4c(c3)c3c5ccccc5ccc3c3nc5ccccc5n43)cc2)n1.
What is the InChIKey of 14-[4-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?
The InChIKey is RUWJHXUQOOFAPF-REPGNSOQSA-N. The full InChI is InChI=1S/C45H33N5/c1-3-12-31(13-4-2)42-47-43(32-15-6-5-7-16-32)49-44(48-42)33-22-20-29(21-23-33)34-25-27-39-37(28-34)41-35-17-9-8-14-30(35)24-26-36(41)45-46-38-18-10-11-19-40(38)50(39)45/h3,5-28H,4H2,1-2H3/b12-3-,31-13+.
What are the key properties of 14-[4-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?
14-[4-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene has a molecular weight of 643.79 g/mol, XLogP of 11.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[4-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene is sourced from PubChem (CID 144508186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).