9,23-bis(4-phenylphenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-dinaphthalen-2-yl-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene

C96H56N8 — CID 159698714

About 9,23-bis(4-phenylphenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-dinaphthalen-2-yl-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene

9,23-bis(4-phenylphenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-dinaphthalen-2-yl-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene (PubChem CID 159698714) has the molecular formula C96H56N8 and a molecular weight of 1321.56 g/mol. Its IUPAC name is 9,23-bis(4-phenylphenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-dinaphthalen-2-yl-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene.

Molecular Properties

• Compound Name: 9,23-bis(4-phenylphenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-dinaphthalen-2-yl-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
• PubChem CID: 159698714
• Molecular Formula: C96H56N8
• Molecular Weight: 1321.56 g/mol
• Exact Mass: 1320.46
• IUPAC Name: 9,23-bis(4-phenylphenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-dinaphthalen-2-yl-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
• SMILES: c1ccc(-c2ccc(-n3c4cccnc4c4c5ccc6cc7c(c8ccc(cc43)c5c68)c3ncccc3n7-c3ccc(-c4ccccc4)cc3)cc2)cc1.c1ccc2cc(-n3c4cccnc4c4c5ccc6cc7c(c8ccc(cc43)c5c68)c3ncccc3n7-c3ccc4ccccc4c3)ccc2c1
• InChI: InChI=1S/C50H30N4.C46H26N4/c1-3-9-31(10-4-1)33-15-21-37(22-16-33)53-41-13-7-27-51-49(41)47-39-25-20-36-30-44-48(40-26-19-35(29-43(47)53)45(39)46(36)40)50-42(14-8-28-52-50)54(44)38-23-17-34(18-24-38)32-11-5-2-6-12-32;1-3-9-29-23-33(17-13-27(29)7-1)49-37-11-5-21-47-45(37)43-35-19-16-32-26-40-44(36-20-15-31(25-39(43)49)41(35)42(32)36)46-38(12-6-22-48-46)50(40)34-18-14-28-8-2-4-10-30(28)24-34/h1-30H;1-26H
• InChIKey: MXIPKMXWUVFZEX-UHFFFAOYSA-N
• XLogP: 24.78
• TPSA: 71.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1321.56
LogP ≤ 5	24.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,23-bis(4-phenylphenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-dinaphthalen-2-yl-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?

The IUPAC name of 9,23-bis(4-phenylphenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-dinaphthalen-2-yl-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene (CID 159698714) is 9,23-bis(4-phenylphenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-dinaphthalen-2-yl-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene.

What is the SMILES notation for 9,23-bis(4-phenylphenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-dinaphthalen-2-yl-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?

The canonical SMILES for 9,23-bis(4-phenylphenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-dinaphthalen-2-yl-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene is c1ccc(-c2ccc(-n3c4cccnc4c4c5ccc6cc7c(c8ccc(cc43)c5c68)c3ncccc3n7-c3ccc(-c4ccccc4)cc3)cc2)cc1.c1ccc2cc(-n3c4cccnc4c4c5ccc6cc7c(c8ccc(cc43)c5c68)c3ncccc3n7-c3ccc4ccccc4c3)ccc2c1.

What is the InChIKey of 9,23-bis(4-phenylphenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-dinaphthalen-2-yl-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?

The InChIKey is MXIPKMXWUVFZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4.C46H26N4/c1-3-9-31(10-4-1)33-15-21-37(22-16-33)53-41-13-7-27-51-49(41)47-39-25-20-36-30-44-48(40-26-19-35(29-43(47)53)45(39)46(36)40)50-42(14-8-28-52-50)54(44)38-23-17-34(18-24-38)32-11-5-2-6-12-32;1-3-9-29-23-33(17-13-27(29)7-1)49-37-11-5-21-47-45(37)43-35-19-16-32-26-40-44(36-20-15-31(25-39(43)49)41(35)42(32)36)46-38(12-6-22-48-46)50(40)34-18-14-28-8-2-4-10-30(28)24-34/h1-30H;1-26H.

What are the key properties of 9,23-bis(4-phenylphenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-dinaphthalen-2-yl-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?

9,23-bis(4-phenylphenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-dinaphthalen-2-yl-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene has a molecular weight of 1321.56 g/mol, XLogP of 24.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9,23-bis(4-phenylphenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-dinaphthalen-2-yl-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene is sourced from PubChem (CID 159698714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).