5-N,18-N-bis(9,9-dimethylfluoren-2-yl)-5-N,18-N-dinaphthalen-1-ylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine

C72H52N2 — CID 121476605

About 5-N,18-N-bis(9,9-dimethylfluoren-2-yl)-5-N,18-N-dinaphthalen-1-ylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine

5-N,18-N-bis(9,9-dimethylfluoren-2-yl)-5-N,18-N-dinaphthalen-1-ylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine (PubChem CID 121476605) has the molecular formula C72H52N2 and a molecular weight of 945.22 g/mol. Its IUPAC name is 5-N,18-N-bis(9,9-dimethylfluoren-2-yl)-5-N,18-N-dinaphthalen-1-ylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine.

Molecular Properties

• Compound Name: 5-N,18-N-bis(9,9-dimethylfluoren-2-yl)-5-N,18-N-dinaphthalen-1-ylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine
• PubChem CID: 121476605
• Molecular Formula: C72H52N2
• Molecular Weight: 945.22 g/mol
• Exact Mass: 944.41
• IUPAC Name: 5-N,18-N-bis(9,9-dimethylfluoren-2-yl)-5-N,18-N-dinaphthalen-1-ylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(ccc5c6ccc(N(c7ccc8c(c7)C(C)(C)c7ccccc7-8)c7cccc8ccccc78)cc6c6ccccc6c45)c3)c3cccc4ccccc34)cc21
• InChI: InChI=1S/C72H52N2/c1-71(2)64-27-13-11-24-57(64)59-39-34-50(43-66(59)71)73(68-29-15-19-45-17-5-7-21-52(45)68)48-32-37-54-47(41-48)31-36-62-56-38-33-49(42-63(56)55-23-9-10-26-61(55)70(54)62)74(69-30-16-20-46-18-6-8-22-53(46)69)51-35-40-60-58-25-12-14-28-65(58)72(3,4)67(60)44-51/h5-44H,1-4H3
• InChIKey: RNBRLQYRWTZWNL-UHFFFAOYSA-N
• XLogP: 20.16
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.22
LogP ≤ 5	20.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-N,18-N-bis(9,9-dimethylfluoren-2-yl)-5-N,18-N-dinaphthalen-1-ylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine?

The IUPAC name of 5-N,18-N-bis(9,9-dimethylfluoren-2-yl)-5-N,18-N-dinaphthalen-1-ylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine (CID 121476605) is 5-N,18-N-bis(9,9-dimethylfluoren-2-yl)-5-N,18-N-dinaphthalen-1-ylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine.

What is the SMILES notation for 5-N,18-N-bis(9,9-dimethylfluoren-2-yl)-5-N,18-N-dinaphthalen-1-ylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine?

The canonical SMILES for 5-N,18-N-bis(9,9-dimethylfluoren-2-yl)-5-N,18-N-dinaphthalen-1-ylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine is CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(ccc5c6ccc(N(c7ccc8c(c7)C(C)(C)c7ccccc7-8)c7cccc8ccccc78)cc6c6ccccc6c45)c3)c3cccc4ccccc34)cc21.

What is the InChIKey of 5-N,18-N-bis(9,9-dimethylfluoren-2-yl)-5-N,18-N-dinaphthalen-1-ylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine?

The InChIKey is RNBRLQYRWTZWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H52N2/c1-71(2)64-27-13-11-24-57(64)59-39-34-50(43-66(59)71)73(68-29-15-19-45-17-5-7-21-52(45)68)48-32-37-54-47(41-48)31-36-62-56-38-33-49(42-63(56)55-23-9-10-26-61(55)70(54)62)74(69-30-16-20-46-18-6-8-22-53(46)69)51-35-40-60-58-25-12-14-28-65(58)72(3,4)67(60)44-51/h5-44H,1-4H3.

What are the key properties of 5-N,18-N-bis(9,9-dimethylfluoren-2-yl)-5-N,18-N-dinaphthalen-1-ylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine?

5-N,18-N-bis(9,9-dimethylfluoren-2-yl)-5-N,18-N-dinaphthalen-1-ylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine has a molecular weight of 945.22 g/mol, XLogP of 20.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,18-N-bis(9,9-dimethylfluoren-2-yl)-5-N,18-N-dinaphthalen-1-ylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine is sourced from PubChem (CID 121476605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).