2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline

C172H96N8O4 — CID 158282124

About 2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline

2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline (PubChem CID 158282124) has the molecular formula C172H96N8O4 and a molecular weight of 2338.71 g/mol. Its IUPAC name is 2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline
• PubChem CID: 158282124
• Molecular Formula: C172H96N8O4
• Molecular Weight: 2338.71 g/mol
• Exact Mass: 2336.76
• IUPAC Name: 2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5ccc6c(c5)c5ccccc5c5c6ccc6oc7ccc8ccccc8c7c65)nc4c3n2)cc1.c1ccc(-c2ccc3ccc4ccc(-c5ccc6c(c5)c5ccccc5c5cc7c(cc65)oc5ccc6ccccc6c57)nc4c3n2)cc1.c1ccc2c(c1)ccc1oc3cc4c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5c5ccccc5c4cc3c12.c1ccc2c(c1)ccc1oc3ccc4c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5c5ccccc5c4c3c12
• InChI: InChI=1S/2C46H26N2O.2C40H22N2O/c1-2-9-28(10-3-1)38-22-17-29-14-15-30-18-23-39(48-46(30)45(29)47-38)31-16-20-34-36-21-25-41-44(42(36)35-13-7-6-12-33(35)37(34)26-31)43-32-11-5-4-8-27(32)19-24-40(43)49-41;1-2-9-28(10-3-1)40-21-17-29-14-15-30-18-22-41(48-46(30)45(29)47-40)31-16-20-35-36(24-31)33-12-6-7-13-34(33)37-25-39-43(26-38(35)37)49-42-23-19-27-8-4-5-11-32(27)44(39)42;1-2-8-27-23(6-1)15-19-34-37(27)38-35(43-34)20-17-31-29-16-13-26(22-32(29)28-9-3-4-10-30(28)36(31)38)33-18-14-25-12-11-24-7-5-21-41-39(24)40(25)42-33;1-2-8-27-23(6-1)15-18-36-38(27)34-21-32-29-10-4-3-9-28(29)31-20-26(13-16-30(31)33(32)22-37(34)43-36)35-17-14-25-12-11-24-7-5-19-41-39(24)40(25)42-35/h2*1-26H;2*1-22H
• InChIKey: GKIKUIBZBXZROR-UHFFFAOYSA-N
• XLogP: 47.18
• TPSA: 155.68 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2338.71
LogP ≤ 5	47.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline?

The IUPAC name of 2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline (CID 158282124) is 2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline.

What is the SMILES notation for 2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline?

The canonical SMILES for 2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5ccc6c(c5)c5ccccc5c5c6ccc6oc7ccc8ccccc8c7c65)nc4c3n2)cc1.c1ccc(-c2ccc3ccc4ccc(-c5ccc6c(c5)c5ccccc5c5cc7c(cc65)oc5ccc6ccccc6c57)nc4c3n2)cc1.c1ccc2c(c1)ccc1oc3cc4c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5c5ccccc5c4cc3c12.c1ccc2c(c1)ccc1oc3ccc4c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5c5ccccc5c4c3c12.

What is the InChIKey of 2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline?

The InChIKey is GKIKUIBZBXZROR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C46H26N2O.2C40H22N2O/c1-2-9-28(10-3-1)38-22-17-29-14-15-30-18-23-39(48-46(30)45(29)47-38)31-16-20-34-36-21-25-41-44(42(36)35-13-7-6-12-33(35)37(34)26-31)43-32-11-5-4-8-27(32)19-24-40(43)49-41;1-2-9-28(10-3-1)40-21-17-29-14-15-30-18-22-41(48-46(30)45(29)47-40)31-16-20-35-36(24-31)33-12-6-7-13-34(33)37-25-39-43(26-38(35)37)49-42-23-19-27-8-4-5-11-32(27)44(39)42;1-2-8-27-23(6-1)15-19-34-37(27)38-35(43-34)20-17-31-29-16-13-26(22-32(29)28-9-3-4-10-30(28)36(31)38)33-18-14-25-12-11-24-7-5-21-41-39(24)40(25)42-33;1-2-8-27-23(6-1)15-18-36-38(27)34-21-32-29-10-4-3-9-28(29)31-20-26(13-16-30(31)33(32)22-37(34)43-36)35-17-14-25-12-11-24-7-5-19-41-39(24)40(25)42-35/h2*1-26H;2*1-22H.

What are the key properties of 2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline?

2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline has a molecular weight of 2338.71 g/mol, XLogP of 47.18, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline is sourced from PubChem (CID 158282124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).