4-(6-chrysen-3-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-naphthalen-1-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-naphthalen-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-phenanthren-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene

C172H102O4 — CID 158917682

About 4-(6-chrysen-3-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-naphthalen-1-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-naphthalen-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-phenanthren-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene

4-(6-chrysen-3-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-naphthalen-1-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-naphthalen-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-phenanthren-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene (PubChem CID 158917682) has the molecular formula C172H102O4 and a molecular weight of 2232.70 g/mol. Its IUPAC name is 4-(6-chrysen-3-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-naphthalen-1-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-naphthalen-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-phenanthren-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene.

Molecular Properties

• Compound Name: 4-(6-chrysen-3-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-naphthalen-1-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-naphthalen-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-phenanthren-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene
• PubChem CID: 158917682
• Molecular Formula: C172H102O4
• Molecular Weight: 2232.70 g/mol
• Exact Mass: 2230.78
• IUPAC Name: 4-(6-chrysen-3-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-naphthalen-1-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-naphthalen-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-phenanthren-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene
• SMILES: c1cc(-c2ccc3cc(-c4ccc5c(ccc6ccccc65)c4)ccc3c2)c2c(c1)-c1cccc3c1c(cc1ccccc13)O2.c1cc(-c2ccc3cc(-c4ccc5ccc6c7ccccc7ccc6c5c4)ccc3c2)c2c(c1)-c1cccc3c1c(cc1ccccc13)O2.c1cc(-c2ccc3cc(-c4ccc5ccccc5c4)ccc3c2)c2c(c1)-c1cccc3c1c(cc1ccccc13)O2.c1cc(-c2ccc3cc(-c4cccc5ccccc45)ccc3c2)c2c(c1)-c1cccc3c1c(cc1ccccc13)O2
• InChI: InChI=1S/C48H28O.C44H26O.2C40H24O/c1-3-9-37-29(7-1)21-24-41-40(37)23-22-30-15-16-34(27-45(30)41)32-17-18-33-26-36(20-19-31(33)25-32)39-11-5-14-44-43-13-6-12-42-38-10-4-2-8-35(38)28-46(47(42)43)49-48(39)44;1-3-9-35-27(7-1)15-19-33-24-31(21-22-37(33)35)28-16-17-30-25-34(20-18-29(30)23-28)38-11-5-14-41-40-13-6-12-39-36-10-4-2-8-32(36)26-42(43(39)40)45-44(38)41;1-3-11-31-25(8-1)10-5-13-32(31)29-20-18-27-23-30(21-19-26(27)22-29)34-14-6-17-37-36-16-7-15-35-33-12-4-2-9-28(33)24-38(39(35)36)41-40(34)37;1-2-8-26-21-27(16-15-25(26)7-1)28-17-18-30-23-32(20-19-29(30)22-28)34-11-5-14-37-36-13-6-12-35-33-10-4-3-9-31(33)24-38(39(35)36)41-40(34)37/h1-28H;1-26H;2*1-24H
• InChIKey: JHLALNSUHQMYLB-UHFFFAOYSA-N
• XLogP: 49.08
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2232.70
LogP ≤ 5	49.08
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 4-(6-chrysen-3-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-naphthalen-1-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-naphthalen-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-phenanthren-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene?

The IUPAC name of 4-(6-chrysen-3-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-naphthalen-1-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-naphthalen-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-phenanthren-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene (CID 158917682) is 4-(6-chrysen-3-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-naphthalen-1-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-naphthalen-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-phenanthren-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene.

What is the SMILES notation for 4-(6-chrysen-3-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-naphthalen-1-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-naphthalen-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-phenanthren-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene?

The canonical SMILES for 4-(6-chrysen-3-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-naphthalen-1-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-naphthalen-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-phenanthren-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene is c1cc(-c2ccc3cc(-c4ccc5c(ccc6ccccc65)c4)ccc3c2)c2c(c1)-c1cccc3c1c(cc1ccccc13)O2.c1cc(-c2ccc3cc(-c4ccc5ccc6c7ccccc7ccc6c5c4)ccc3c2)c2c(c1)-c1cccc3c1c(cc1ccccc13)O2.c1cc(-c2ccc3cc(-c4ccc5ccccc5c4)ccc3c2)c2c(c1)-c1cccc3c1c(cc1ccccc13)O2.c1cc(-c2ccc3cc(-c4cccc5ccccc45)ccc3c2)c2c(c1)-c1cccc3c1c(cc1ccccc13)O2.

What is the InChIKey of 4-(6-chrysen-3-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-naphthalen-1-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-naphthalen-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-phenanthren-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene?

The InChIKey is JHLALNSUHQMYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28O.C44H26O.2C40H24O/c1-3-9-37-29(7-1)21-24-41-40(37)23-22-30-15-16-34(27-45(30)41)32-17-18-33-26-36(20-19-31(33)25-32)39-11-5-14-44-43-13-6-12-42-38-10-4-2-8-35(38)28-46(47(42)43)49-48(39)44;1-3-9-35-27(7-1)15-19-33-24-31(21-22-37(33)35)28-16-17-30-25-34(20-18-29(30)23-28)38-11-5-14-41-40-13-6-12-39-36-10-4-2-8-32(36)26-42(43(39)40)45-44(38)41;1-3-11-31-25(8-1)10-5-13-32(31)29-20-18-27-23-30(21-19-26(27)22-29)34-14-6-17-37-36-16-7-15-35-33-12-4-2-9-28(33)24-38(39(35)36)41-40(34)37;1-2-8-26-21-27(16-15-25(26)7-1)28-17-18-30-23-32(20-19-29(30)22-28)34-11-5-14-37-36-13-6-12-35-33-10-4-3-9-31(33)24-38(39(35)36)41-40(34)37/h1-28H;1-26H;2*1-24H.

What are the key properties of 4-(6-chrysen-3-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-naphthalen-1-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-naphthalen-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-phenanthren-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene?

4-(6-chrysen-3-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-naphthalen-1-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-naphthalen-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-phenanthren-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene has a molecular weight of 2232.70 g/mol, XLogP of 49.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-chrysen-3-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-naphthalen-1-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-naphthalen-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene;4-(6-phenanthren-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene is sourced from PubChem (CID 158917682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).