3-[4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]quinazolin-2-yl]-24,24-dimethyl-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene

C44H34N4 — CID 155300133

About 3-[4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]quinazolin-2-yl]-24,24-dimethyl-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene

3-[4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]quinazolin-2-yl]-24,24-dimethyl-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene (PubChem CID 155300133) has the molecular formula C44H34N4 and a molecular weight of 618.78 g/mol. Its IUPAC name is 3-[4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]quinazolin-2-yl]-24,24-dimethyl-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene.

Molecular Properties

• Compound Name: 3-[4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]quinazolin-2-yl]-24,24-dimethyl-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
• PubChem CID: 155300133
• Molecular Formula: C44H34N4
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.28
• IUPAC Name: 3-[4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]quinazolin-2-yl]-24,24-dimethyl-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
• SMILES: C/C=C\C(=C/C)c1ccc(-c2nc(-n3c4cnccc4c4c5ccccc5c5c(c43)C(C)(C)c3ccccc3-5)nc3ccccc23)cc1
• InChI: InChI=1S/C44H34N4/c1-5-13-27(6-2)28-20-22-29(23-21-28)41-33-17-10-12-19-36(33)46-43(47-41)48-37-26-45-25-24-34(37)39-31-15-8-7-14-30(31)38-32-16-9-11-18-35(32)44(3,4)40(38)42(39)48/h5-26H,1-4H3/b13-5-,27-6+
• InChIKey: LFGGFKZHPIGPLC-ZQZBGEAVSA-N
• XLogP: 11.23
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]quinazolin-2-yl]-24,24-dimethyl-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?

The IUPAC name of 3-[4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]quinazolin-2-yl]-24,24-dimethyl-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene (CID 155300133) is 3-[4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]quinazolin-2-yl]-24,24-dimethyl-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene.

What is the SMILES notation for 3-[4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]quinazolin-2-yl]-24,24-dimethyl-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?

The canonical SMILES for 3-[4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]quinazolin-2-yl]-24,24-dimethyl-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene is C/C=C\C(=C/C)c1ccc(-c2nc(-n3c4cnccc4c4c5ccccc5c5c(c43)C(C)(C)c3ccccc3-5)nc3ccccc23)cc1.

What is the InChIKey of 3-[4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]quinazolin-2-yl]-24,24-dimethyl-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?

The InChIKey is LFGGFKZHPIGPLC-ZQZBGEAVSA-N. The full InChI is InChI=1S/C44H34N4/c1-5-13-27(6-2)28-20-22-29(23-21-28)41-33-17-10-12-19-36(33)46-43(47-41)48-37-26-45-25-24-34(37)39-31-15-8-7-14-30(31)38-32-16-9-11-18-35(32)44(3,4)40(38)42(39)48/h5-26H,1-4H3/b13-5-,27-6+.

What are the key properties of 3-[4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]quinazolin-2-yl]-24,24-dimethyl-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?

3-[4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]quinazolin-2-yl]-24,24-dimethyl-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene has a molecular weight of 618.78 g/mol, XLogP of 11.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]quinazolin-2-yl]-24,24-dimethyl-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 155300133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).