15-[4-[cyclobutylidene(phenyl)methyl]phenyl]-24,24-dimethyl-6-phenyl-6,15-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;prop-1-ene

C53H44N2 — CID 145449777

About 15-[4-[cyclobutylidene(phenyl)methyl]phenyl]-24,24-dimethyl-6-phenyl-6,15-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;prop-1-ene

15-[4-[cyclobutylidene(phenyl)methyl]phenyl]-24,24-dimethyl-6-phenyl-6,15-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;prop-1-ene (PubChem CID 145449777) has the molecular formula C53H44N2 and a molecular weight of 708.95 g/mol. Its IUPAC name is 15-[4-[cyclobutylidene(phenyl)methyl]phenyl]-24,24-dimethyl-6-phenyl-6,15-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;prop-1-ene.

Molecular Properties

• Compound Name: 15-[4-[cyclobutylidene(phenyl)methyl]phenyl]-24,24-dimethyl-6-phenyl-6,15-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;prop-1-ene
• PubChem CID: 145449777
• Molecular Formula: C53H44N2
• Molecular Weight: 708.95 g/mol
• Exact Mass: 708.35
• IUPAC Name: 15-[4-[cyclobutylidene(phenyl)methyl]phenyl]-24,24-dimethyl-6-phenyl-6,15-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;prop-1-ene
• SMILES: C=CC.CC1(C)c2ccccc2-c2c1ccc1c3ccc4c(c5ccccc5n4-c4ccccc4)c3n(-c3ccc(C(=C4CCC4)c4ccccc4)cc3)c21
• InChI: InChI=1S/C50H38N2.C3H6/c1-50(2)41-22-11-9-20-39(41)46-42(50)30-28-37-38-29-31-44-47(40-21-10-12-23-43(40)51(44)35-18-7-4-8-19-35)49(38)52(48(37)46)36-26-24-34(25-27-36)45(33-16-13-17-33)32-14-5-3-6-15-32;1-3-2/h3-12,14-15,18-31H,13,16-17H2,1-2H3;3H,1H2,2H3
• InChIKey: NETAYGFPRMSVLM-UHFFFAOYSA-N
• XLogP: 14.37
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.95
LogP ≤ 5	14.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-[4-[cyclobutylidene(phenyl)methyl]phenyl]-24,24-dimethyl-6-phenyl-6,15-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;prop-1-ene?

The IUPAC name of 15-[4-[cyclobutylidene(phenyl)methyl]phenyl]-24,24-dimethyl-6-phenyl-6,15-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;prop-1-ene (CID 145449777) is 15-[4-[cyclobutylidene(phenyl)methyl]phenyl]-24,24-dimethyl-6-phenyl-6,15-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;prop-1-ene.

What is the SMILES notation for 15-[4-[cyclobutylidene(phenyl)methyl]phenyl]-24,24-dimethyl-6-phenyl-6,15-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;prop-1-ene?

The canonical SMILES for 15-[4-[cyclobutylidene(phenyl)methyl]phenyl]-24,24-dimethyl-6-phenyl-6,15-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;prop-1-ene is C=CC.CC1(C)c2ccccc2-c2c1ccc1c3ccc4c(c5ccccc5n4-c4ccccc4)c3n(-c3ccc(C(=C4CCC4)c4ccccc4)cc3)c21.

What is the InChIKey of 15-[4-[cyclobutylidene(phenyl)methyl]phenyl]-24,24-dimethyl-6-phenyl-6,15-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;prop-1-ene?

The InChIKey is NETAYGFPRMSVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N2.C3H6/c1-50(2)41-22-11-9-20-39(41)46-42(50)30-28-37-38-29-31-44-47(40-21-10-12-23-43(40)51(44)35-18-7-4-8-19-35)49(38)52(48(37)46)36-26-24-34(25-27-36)45(33-16-13-17-33)32-14-5-3-6-15-32;1-3-2/h3-12,14-15,18-31H,13,16-17H2,1-2H3;3H,1H2,2H3.

What are the key properties of 15-[4-[cyclobutylidene(phenyl)methyl]phenyl]-24,24-dimethyl-6-phenyl-6,15-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;prop-1-ene?

15-[4-[cyclobutylidene(phenyl)methyl]phenyl]-24,24-dimethyl-6-phenyl-6,15-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;prop-1-ene has a molecular weight of 708.95 g/mol, XLogP of 14.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[4-[cyclobutylidene(phenyl)methyl]phenyl]-24,24-dimethyl-6-phenyl-6,15-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;prop-1-ene is sourced from PubChem (CID 145449777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).