(3E)-4-methylidene-11-(10-naphthalen-1-ylanthracen-9-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

C47H30N2 — CID 144508327

About (3E)-4-methylidene-11-(10-naphthalen-1-ylanthracen-9-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-11-(10-naphthalen-1-ylanthracen-9-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 144508327) has the molecular formula C47H30N2 and a molecular weight of 622.77 g/mol. Its IUPAC name is (3E)-4-methylidene-11-(10-naphthalen-1-ylanthracen-9-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-11-(10-naphthalen-1-ylanthracen-9-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: 144508327
• Molecular Formula: C47H30N2
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.24
• IUPAC Name: (3E)-4-methylidene-11-(10-naphthalen-1-ylanthracen-9-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)ccc2c3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)cc3n3c4ccccc4nc3c12
• InChI: InChI=1S/C47H30N2/c1-3-13-32-29(2)24-26-40-34-27-25-31(28-43(34)49-42-23-11-10-22-41(42)48-47(49)46(32)40)44-36-17-6-8-19-38(36)45(39-20-9-7-18-37(39)44)35-21-12-15-30-14-4-5-16-33(30)35/h3-28H,1-2H2/b32-13+
• InChIKey: XNUSQVQTJRDWAA-JJKQSNDFSA-N
• XLogP: 10.96
• TPSA: 17.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-4-methylidene-11-(10-naphthalen-1-ylanthracen-9-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-11-(10-naphthalen-1-ylanthracen-9-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 144508327) is (3E)-4-methylidene-11-(10-naphthalen-1-ylanthracen-9-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-11-(10-naphthalen-1-ylanthracen-9-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-11-(10-naphthalen-1-ylanthracen-9-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)ccc2c3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)cc3n3c4ccccc4nc3c12.

What is the InChIKey of (3E)-4-methylidene-11-(10-naphthalen-1-ylanthracen-9-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 XNUSQVQTJRDWAA-JJKQSNDFSA-N. The full InChI is InChI=1S/C47H30N2/c1-3-13-32-29(2)24-26-40-34-27-25-31(28-43(34)49-42-23-11-10-22-41(42)48-47(49)46(32)40)44-36-17-6-8-19-38(36)45(39-20-9-7-18-37(39)44)35-21-12-15-30-14-4-5-16-33(30)35/h3-28H,1-2H2/b32-13+.

What are the key properties of (3E)-4-methylidene-11-(10-naphthalen-1-ylanthracen-9-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-11-(10-naphthalen-1-ylanthracen-9-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 622.77 g/mol, XLogP of 10.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-4-methylidene-11-(10-naphthalen-1-ylanthracen-9-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 144508327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).