9-(4-naphthalen-2-ylbenzo[h]quinazolin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene

C50H28N4 — CID 130259141

About 9-(4-naphthalen-2-ylbenzo[h]quinazolin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene

9-(4-naphthalen-2-ylbenzo[h]quinazolin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene (PubChem CID 130259141) has the molecular formula C50H28N4 and a molecular weight of 684.80 g/mol. Its IUPAC name is 9-(4-naphthalen-2-ylbenzo[h]quinazolin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene.

Molecular Properties

• Compound Name: 9-(4-naphthalen-2-ylbenzo[h]quinazolin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene
• PubChem CID: 130259141
• Molecular Formula: C50H28N4
• Molecular Weight: 684.80 g/mol
• Exact Mass: 684.23
• IUPAC Name: 9-(4-naphthalen-2-ylbenzo[h]quinazolin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene
• SMILES: c1ccc2cc(-c3nc(-n4c5ccccc5c5c6c7c8ccccc8ccc7n7c8ccccc8c(cc54)c67)nc4c3ccc3ccccc34)ccc2c1
• InChI: InChI=1S/C50H28N4/c1-2-14-32-27-33(22-21-29(32)11-1)47-38-25-23-31-13-4-6-16-35(31)48(38)52-50(51-47)54-41-20-10-8-18-37(41)45-43(54)28-39-36-17-7-9-19-40(36)53-42-26-24-30-12-3-5-15-34(30)44(42)46(45)49(39)53/h1-28H
• InChIKey: QUBQQKZABITBHX-UHFFFAOYSA-N
• XLogP: 13.00
• TPSA: 35.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.80
LogP ≤ 5	13.00
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 9-(4-naphthalen-2-ylbenzo[h]quinazolin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene?

The IUPAC name of 9-(4-naphthalen-2-ylbenzo[h]quinazolin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene (CID 130259141) is 9-(4-naphthalen-2-ylbenzo[h]quinazolin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene.

What is the SMILES notation for 9-(4-naphthalen-2-ylbenzo[h]quinazolin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene?

The canonical SMILES for 9-(4-naphthalen-2-ylbenzo[h]quinazolin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene is c1ccc2cc(-c3nc(-n4c5ccccc5c5c6c7c8ccccc8ccc7n7c8ccccc8c(cc54)c67)nc4c3ccc3ccccc34)ccc2c1.

What is the InChIKey of 9-(4-naphthalen-2-ylbenzo[h]quinazolin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene?

The InChIKey is QUBQQKZABITBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N4/c1-2-14-32-27-33(22-21-29(32)11-1)47-38-25-23-31-13-4-6-16-35(31)48(38)52-50(51-47)54-41-20-10-8-18-37(41)45-43(54)28-39-36-17-7-9-19-40(36)53-42-26-24-30-12-3-5-15-34(30)44(42)46(45)49(39)53/h1-28H.

What are the key properties of 9-(4-naphthalen-2-ylbenzo[h]quinazolin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene?

9-(4-naphthalen-2-ylbenzo[h]quinazolin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene has a molecular weight of 684.80 g/mol, XLogP of 13.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-naphthalen-2-ylbenzo[h]quinazolin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene is sourced from PubChem (CID 130259141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).