17-(3-naphthalen-2-ylphenyl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(4-phenylnaphthalen-1-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(6-phenylnaphthalen-2-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(8-phenylnaphthalen-2-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene

C180H112O4 — CID 158777878

About 17-(3-naphthalen-2-ylphenyl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(4-phenylnaphthalen-1-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(6-phenylnaphthalen-2-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(8-phenylnaphthalen-2-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene

17-(3-naphthalen-2-ylphenyl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(4-phenylnaphthalen-1-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(6-phenylnaphthalen-2-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(8-phenylnaphthalen-2-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene (PubChem CID 158777878) has the molecular formula C180H112O4 and a molecular weight of 2338.87 g/mol. Its IUPAC name is 17-(3-naphthalen-2-ylphenyl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(4-phenylnaphthalen-1-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(6-phenylnaphthalen-2-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(8-phenylnaphthalen-2-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene.

Molecular Properties

• Compound Name: 17-(3-naphthalen-2-ylphenyl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(4-phenylnaphthalen-1-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(6-phenylnaphthalen-2-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(8-phenylnaphthalen-2-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene
• PubChem CID: 158777878
• Molecular Formula: C180H112O4
• Molecular Weight: 2338.87 g/mol
• Exact Mass: 2336.86
• IUPAC Name: 17-(3-naphthalen-2-ylphenyl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(4-phenylnaphthalen-1-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(6-phenylnaphthalen-2-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(8-phenylnaphthalen-2-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene
• SMILES: c1cc(-c2ccc3ccccc3c2)cc(C2c3c(c4ccccc4c4ccccc34)Oc3c2c2ccccc2c2ccccc32)c1.c1ccc(-c2ccc(C3c4c(c5ccccc5c5ccccc45)Oc4c3c3ccccc3c3ccccc43)c3ccccc23)cc1.c1ccc(-c2ccc3cc(C4c5c(c6ccccc6c6ccccc56)Oc5c4c4ccccc4c4ccccc54)ccc3c2)cc1.c1ccc(-c2cccc3ccc(C4c5c(c6ccccc6c6ccccc56)Oc5c4c4ccccc4c4ccccc54)cc23)cc1
• InChI: InChI=1S/4C45H28O/c1-2-13-29-26-31(25-24-28(29)12-1)30-14-11-15-32(27-30)41-42-37-20-7-3-16-33(37)35-18-5-9-22-39(35)44(42)46-45-40-23-10-6-19-36(40)34-17-4-8-21-38(34)43(41)45;1-2-13-28(14-3-1)31-24-12-15-29-25-26-30(27-40(29)31)41-42-36-20-8-4-16-32(36)34-18-6-10-22-38(34)44(42)46-45-39-23-11-7-19-35(39)33-17-5-9-21-37(33)43(41)45;1-2-12-28(13-3-1)29-22-23-31-27-32(25-24-30(31)26-29)41-42-37-18-8-4-14-33(37)35-16-6-10-20-39(35)44(42)46-45-40-21-11-7-17-36(40)34-15-5-9-19-38(34)43(41)45;1-2-14-28(15-3-1)29-26-27-38(31-17-5-4-16-30(29)31)41-42-36-22-10-6-18-32(36)34-20-8-12-24-39(34)44(42)46-45-40-25-13-9-21-35(40)33-19-7-11-23-37(33)43(41)45/h4*1-27,41H
• InChIKey: IQRVUTQPBFCOEX-UHFFFAOYSA-N
• XLogP: 49.62
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2338.87
LogP ≤ 5	49.62
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 17-(3-naphthalen-2-ylphenyl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(4-phenylnaphthalen-1-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(6-phenylnaphthalen-2-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(8-phenylnaphthalen-2-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene?

The IUPAC name of 17-(3-naphthalen-2-ylphenyl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(4-phenylnaphthalen-1-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(6-phenylnaphthalen-2-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(8-phenylnaphthalen-2-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene (CID 158777878) is 17-(3-naphthalen-2-ylphenyl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(4-phenylnaphthalen-1-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(6-phenylnaphthalen-2-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(8-phenylnaphthalen-2-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene.

What is the SMILES notation for 17-(3-naphthalen-2-ylphenyl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(4-phenylnaphthalen-1-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(6-phenylnaphthalen-2-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(8-phenylnaphthalen-2-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene?

The canonical SMILES for 17-(3-naphthalen-2-ylphenyl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(4-phenylnaphthalen-1-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(6-phenylnaphthalen-2-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(8-phenylnaphthalen-2-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene is c1cc(-c2ccc3ccccc3c2)cc(C2c3c(c4ccccc4c4ccccc34)Oc3c2c2ccccc2c2ccccc32)c1.c1ccc(-c2ccc(C3c4c(c5ccccc5c5ccccc45)Oc4c3c3ccccc3c3ccccc43)c3ccccc23)cc1.c1ccc(-c2ccc3cc(C4c5c(c6ccccc6c6ccccc56)Oc5c4c4ccccc4c4ccccc54)ccc3c2)cc1.c1ccc(-c2cccc3ccc(C4c5c(c6ccccc6c6ccccc56)Oc5c4c4ccccc4c4ccccc54)cc23)cc1.

What is the InChIKey of 17-(3-naphthalen-2-ylphenyl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(4-phenylnaphthalen-1-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(6-phenylnaphthalen-2-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(8-phenylnaphthalen-2-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene?

The InChIKey is IQRVUTQPBFCOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/4C45H28O/c1-2-13-29-26-31(25-24-28(29)12-1)30-14-11-15-32(27-30)41-42-37-20-7-3-16-33(37)35-18-5-9-22-39(35)44(42)46-45-40-23-10-6-19-36(40)34-17-4-8-21-38(34)43(41)45;1-2-13-28(14-3-1)31-24-12-15-29-25-26-30(27-40(29)31)41-42-36-20-8-4-16-32(36)34-18-6-10-22-38(34)44(42)46-45-39-23-11-7-19-35(39)33-17-5-9-21-37(33)43(41)45;1-2-12-28(13-3-1)29-22-23-31-27-32(25-24-30(31)26-29)41-42-37-18-8-4-14-33(37)35-16-6-10-20-39(35)44(42)46-45-40-21-11-7-17-36(40)34-15-5-9-19-38(34)43(41)45;1-2-14-28(15-3-1)29-26-27-38(31-17-5-4-16-30(29)31)41-42-36-22-10-6-18-32(36)34-20-8-12-24-39(34)44(42)46-45-40-25-13-9-21-35(40)33-19-7-11-23-37(33)43(41)45/h4*1-27,41H.

What are the key properties of 17-(3-naphthalen-2-ylphenyl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(4-phenylnaphthalen-1-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(6-phenylnaphthalen-2-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(8-phenylnaphthalen-2-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene?

17-(3-naphthalen-2-ylphenyl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(4-phenylnaphthalen-1-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(6-phenylnaphthalen-2-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(8-phenylnaphthalen-2-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene has a molecular weight of 2338.87 g/mol, XLogP of 49.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(3-naphthalen-2-ylphenyl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(4-phenylnaphthalen-1-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(6-phenylnaphthalen-2-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene;17-(8-phenylnaphthalen-2-yl)-2-oxaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene is sourced from PubChem (CID 158777878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).