4-[5-(9,9-dimethylfluoren-2-yl)-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline;methane

C62H46N2 — CID 161076042

About 4-[5-(9,9-dimethylfluoren-2-yl)-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline;methane

4-[5-(9,9-dimethylfluoren-2-yl)-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline;methane (PubChem CID 161076042) has the molecular formula C62H46N2 and a molecular weight of 819.06 g/mol. Its IUPAC name is 4-[5-(9,9-dimethylfluoren-2-yl)-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline;methane.

Molecular Properties

• Compound Name: 4-[5-(9,9-dimethylfluoren-2-yl)-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline;methane
• PubChem CID: 161076042
• Molecular Formula: C62H46N2
• Molecular Weight: 819.06 g/mol
• Exact Mass: 818.37
• IUPAC Name: 4-[5-(9,9-dimethylfluoren-2-yl)-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline;methane
• SMILES: C.CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3c5ccc6c(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)ccc7ccc(cc3n4-c3ccccc3)c5c76)cc21
• InChI: InChI=1S/C61H42N2.CH4/c1-61(2)54-21-13-12-20-49(54)50-32-27-42(37-55(50)61)41-28-35-56-53(36-41)60-52-34-33-51-48(39-24-29-47(30-25-39)62(44-14-6-3-7-15-44)45-16-8-4-9-17-45)31-26-40-22-23-43(59(52)58(40)51)38-57(60)63(56)46-18-10-5-11-19-46;/h3-38H,1-2H3;1H4
• InChIKey: UFHCQUZKCZGIJM-UHFFFAOYSA-N
• XLogP: 17.43
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.06
LogP ≤ 5	17.43
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 4-[5-(9,9-dimethylfluoren-2-yl)-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline;methane?

The IUPAC name of 4-[5-(9,9-dimethylfluoren-2-yl)-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline;methane (CID 161076042) is 4-[5-(9,9-dimethylfluoren-2-yl)-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline;methane.

What is the SMILES notation for 4-[5-(9,9-dimethylfluoren-2-yl)-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline;methane?

The canonical SMILES for 4-[5-(9,9-dimethylfluoren-2-yl)-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline;methane is C.CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3c5ccc6c(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)ccc7ccc(cc3n4-c3ccccc3)c5c76)cc21.

What is the InChIKey of 4-[5-(9,9-dimethylfluoren-2-yl)-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline;methane?

The InChIKey is UFHCQUZKCZGIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42N2.CH4/c1-61(2)54-21-13-12-20-49(54)50-32-27-42(37-55(50)61)41-28-35-56-53(36-41)60-52-34-33-51-48(39-24-29-47(30-25-39)62(44-14-6-3-7-15-44)45-16-8-4-9-17-45)31-26-40-22-23-43(59(52)58(40)51)38-57(60)63(56)46-18-10-5-11-19-46;/h3-38H,1-2H3;1H4.

What are the key properties of 4-[5-(9,9-dimethylfluoren-2-yl)-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline;methane?

4-[5-(9,9-dimethylfluoren-2-yl)-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline;methane has a molecular weight of 819.06 g/mol, XLogP of 17.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(9,9-dimethylfluoren-2-yl)-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline;methane is sourced from PubChem (CID 161076042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).