13-ethenyl-9-phenyl-12-(4-phenylquinazolin-2-yl)-14-[(Z)-prop-1-enyl]-9,12-diazaheptacyclo[14.12.0.02,10.03,8.011,15.017,22.023,28]octacosa-1(16),2(10),3,5,7,11(15),13,17,19,21,23,25,27-tridecaene

C51H34N4 — CID 134370587

About 13-ethenyl-9-phenyl-12-(4-phenylquinazolin-2-yl)-14-[(Z)-prop-1-enyl]-9,12-diazaheptacyclo[14.12.0.02,10.03,8.011,15.017,22.023,28]octacosa-1(16),2(10),3,5,7,11(15),13,17,19,21,23,25,27-tridecaene

13-ethenyl-9-phenyl-12-(4-phenylquinazolin-2-yl)-14-[(Z)-prop-1-enyl]-9,12-diazaheptacyclo[14.12.0.02,10.03,8.011,15.017,22.023,28]octacosa-1(16),2(10),3,5,7,11(15),13,17,19,21,23,25,27-tridecaene (PubChem CID 134370587) has the molecular formula C51H34N4 and a molecular weight of 702.86 g/mol. Its IUPAC name is 13-ethenyl-9-phenyl-12-(4-phenylquinazolin-2-yl)-14-[(Z)-prop-1-enyl]-9,12-diazaheptacyclo[14.12.0.02,10.03,8.011,15.017,22.023,28]octacosa-1(16),2(10),3,5,7,11(15),13,17,19,21,23,25,27-tridecaene.

Molecular Properties

• Compound Name: 13-ethenyl-9-phenyl-12-(4-phenylquinazolin-2-yl)-14-[(Z)-prop-1-enyl]-9,12-diazaheptacyclo[14.12.0.02,10.03,8.011,15.017,22.023,28]octacosa-1(16),2(10),3,5,7,11(15),13,17,19,21,23,25,27-tridecaene
• PubChem CID: 134370587
• Molecular Formula: C51H34N4
• Molecular Weight: 702.86 g/mol
• Exact Mass: 702.28
• IUPAC Name: 13-ethenyl-9-phenyl-12-(4-phenylquinazolin-2-yl)-14-[(Z)-prop-1-enyl]-9,12-diazaheptacyclo[14.12.0.02,10.03,8.011,15.017,22.023,28]octacosa-1(16),2(10),3,5,7,11(15),13,17,19,21,23,25,27-tridecaene
• SMILES: C=Cc1c(/C=C\C)c2c3c4ccccc4c4ccccc4c3c3c4ccccc4n(-c4ccccc4)c3c2n1-c1nc(-c2ccccc2)c2ccccc2n1
• InChI: InChI=1S/C51H34N4/c1-3-19-39-42(4-2)55(51-52-41-30-17-15-28-38(41)48(53-51)32-20-7-5-8-21-32)50-46(39)44-36-26-13-11-24-34(36)35-25-12-14-27-37(35)45(44)47-40-29-16-18-31-43(40)54(49(47)50)33-22-9-6-10-23-33/h3-31H,2H2,1H3/b19-3-
• InChIKey: GOBHXIWBBCXCLT-OQOIWIOPSA-N
• XLogP: 13.47
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.86
LogP ≤ 5	13.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-ethenyl-9-phenyl-12-(4-phenylquinazolin-2-yl)-14-[(Z)-prop-1-enyl]-9,12-diazaheptacyclo[14.12.0.02,10.03,8.011,15.017,22.023,28]octacosa-1(16),2(10),3,5,7,11(15),13,17,19,21,23,25,27-tridecaene?

The IUPAC name of 13-ethenyl-9-phenyl-12-(4-phenylquinazolin-2-yl)-14-[(Z)-prop-1-enyl]-9,12-diazaheptacyclo[14.12.0.02,10.03,8.011,15.017,22.023,28]octacosa-1(16),2(10),3,5,7,11(15),13,17,19,21,23,25,27-tridecaene (CID 134370587) is 13-ethenyl-9-phenyl-12-(4-phenylquinazolin-2-yl)-14-[(Z)-prop-1-enyl]-9,12-diazaheptacyclo[14.12.0.02,10.03,8.011,15.017,22.023,28]octacosa-1(16),2(10),3,5,7,11(15),13,17,19,21,23,25,27-tridecaene.

What is the SMILES notation for 13-ethenyl-9-phenyl-12-(4-phenylquinazolin-2-yl)-14-[(Z)-prop-1-enyl]-9,12-diazaheptacyclo[14.12.0.02,10.03,8.011,15.017,22.023,28]octacosa-1(16),2(10),3,5,7,11(15),13,17,19,21,23,25,27-tridecaene?

The canonical SMILES for 13-ethenyl-9-phenyl-12-(4-phenylquinazolin-2-yl)-14-[(Z)-prop-1-enyl]-9,12-diazaheptacyclo[14.12.0.02,10.03,8.011,15.017,22.023,28]octacosa-1(16),2(10),3,5,7,11(15),13,17,19,21,23,25,27-tridecaene is C=Cc1c(/C=C\C)c2c3c4ccccc4c4ccccc4c3c3c4ccccc4n(-c4ccccc4)c3c2n1-c1nc(-c2ccccc2)c2ccccc2n1.

What is the InChIKey of 13-ethenyl-9-phenyl-12-(4-phenylquinazolin-2-yl)-14-[(Z)-prop-1-enyl]-9,12-diazaheptacyclo[14.12.0.02,10.03,8.011,15.017,22.023,28]octacosa-1(16),2(10),3,5,7,11(15),13,17,19,21,23,25,27-tridecaene?

The InChIKey is GOBHXIWBBCXCLT-OQOIWIOPSA-N. The full InChI is InChI=1S/C51H34N4/c1-3-19-39-42(4-2)55(51-52-41-30-17-15-28-38(41)48(53-51)32-20-7-5-8-21-32)50-46(39)44-36-26-13-11-24-34(36)35-25-12-14-27-37(35)45(44)47-40-29-16-18-31-43(40)54(49(47)50)33-22-9-6-10-23-33/h3-31H,2H2,1H3/b19-3-.

What are the key properties of 13-ethenyl-9-phenyl-12-(4-phenylquinazolin-2-yl)-14-[(Z)-prop-1-enyl]-9,12-diazaheptacyclo[14.12.0.02,10.03,8.011,15.017,22.023,28]octacosa-1(16),2(10),3,5,7,11(15),13,17,19,21,23,25,27-tridecaene?

13-ethenyl-9-phenyl-12-(4-phenylquinazolin-2-yl)-14-[(Z)-prop-1-enyl]-9,12-diazaheptacyclo[14.12.0.02,10.03,8.011,15.017,22.023,28]octacosa-1(16),2(10),3,5,7,11(15),13,17,19,21,23,25,27-tridecaene has a molecular weight of 702.86 g/mol, XLogP of 13.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-ethenyl-9-phenyl-12-(4-phenylquinazolin-2-yl)-14-[(Z)-prop-1-enyl]-9,12-diazaheptacyclo[14.12.0.02,10.03,8.011,15.017,22.023,28]octacosa-1(16),2(10),3,5,7,11(15),13,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 134370587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).