(3E)-4-methylidene-10-phenanthren-3-yl-3-prop-2-enylidene-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),5,8(13),9,11,15,17,19-nonaene

C37H24N2 — CID 144508317

About (3E)-4-methylidene-10-phenanthren-3-yl-3-prop-2-enylidene-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),5,8(13),9,11,15,17,19-nonaene

(3E)-4-methylidene-10-phenanthren-3-yl-3-prop-2-enylidene-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),5,8(13),9,11,15,17,19-nonaene (PubChem CID 144508317) has the molecular formula C37H24N2 and a molecular weight of 496.61 g/mol. Its IUPAC name is (3E)-4-methylidene-10-phenanthren-3-yl-3-prop-2-enylidene-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),5,8(13),9,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: (3E)-4-methylidene-10-phenanthren-3-yl-3-prop-2-enylidene-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),5,8(13),9,11,15,17,19-nonaene
• PubChem CID: 144508317
• Molecular Formula: C37H24N2
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.19
• IUPAC Name: (3E)-4-methylidene-10-phenanthren-3-yl-3-prop-2-enylidene-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),5,8(13),9,11,15,17,19-nonaene
• SMILES: C=C/C=c1\c(=C)ccc2c3cc(-c4ccc5ccc6ccccc6c5c4)ccc3n3c4ccccc4nc3c12
• InChI: InChI=1S/C37H24N2/c1-3-8-28-23(2)13-19-30-32-22-27(26-17-16-25-15-14-24-9-4-5-10-29(24)31(25)21-26)18-20-34(32)39-35-12-7-6-11-33(35)38-37(39)36(28)30/h3-22H,1-2H2/b28-8+
• InChIKey: CQECRJNBUNQDDK-YLKCYHHESA-N
• XLogP: 8.14
• TPSA: 17.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-4-methylidene-10-phenanthren-3-yl-3-prop-2-enylidene-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),5,8(13),9,11,15,17,19-nonaene?

The IUPAC name of (3E)-4-methylidene-10-phenanthren-3-yl-3-prop-2-enylidene-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),5,8(13),9,11,15,17,19-nonaene (CID 144508317) is (3E)-4-methylidene-10-phenanthren-3-yl-3-prop-2-enylidene-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),5,8(13),9,11,15,17,19-nonaene.

What is the SMILES notation for (3E)-4-methylidene-10-phenanthren-3-yl-3-prop-2-enylidene-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),5,8(13),9,11,15,17,19-nonaene?

The canonical SMILES for (3E)-4-methylidene-10-phenanthren-3-yl-3-prop-2-enylidene-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),5,8(13),9,11,15,17,19-nonaene is C=C/C=c1\c(=C)ccc2c3cc(-c4ccc5ccc6ccccc6c5c4)ccc3n3c4ccccc4nc3c12.

What is the InChIKey of (3E)-4-methylidene-10-phenanthren-3-yl-3-prop-2-enylidene-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),5,8(13),9,11,15,17,19-nonaene?

The InChIKey is CQECRJNBUNQDDK-YLKCYHHESA-N. The full InChI is InChI=1S/C37H24N2/c1-3-8-28-23(2)13-19-30-32-22-27(26-17-16-25-15-14-24-9-4-5-10-29(24)31(25)21-26)18-20-34(32)39-35-12-7-6-11-33(35)38-37(39)36(28)30/h3-22H,1-2H2/b28-8+.

What are the key properties of (3E)-4-methylidene-10-phenanthren-3-yl-3-prop-2-enylidene-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),5,8(13),9,11,15,17,19-nonaene?

(3E)-4-methylidene-10-phenanthren-3-yl-3-prop-2-enylidene-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),5,8(13),9,11,15,17,19-nonaene has a molecular weight of 496.61 g/mol, XLogP of 8.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-4-methylidene-10-phenanthren-3-yl-3-prop-2-enylidene-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),5,8(13),9,11,15,17,19-nonaene is sourced from PubChem (CID 144508317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).