4-[7-(7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)-9,9-dimethylfluoren-2-yl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene

C65H44N2 — CID 59319121

IUPAC4-[7-(7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)-9,9-dimethylfluoren-2-yl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene
SMILESCc1ccc2c(c1)c(-c1ccc3c(c1)C(C)(C)c1cc(-c4cc5c6ccc(C)c7c6c(cc5c5ccc(C)cc45)-c4ncccc4-7)ccc1-3)cc1c3ccc(C)c4c3c(cc21)-c1ncccc1-4
InChIInChI=1S/C65H44N2/c1-33-11-17-39-49(25-33)47(29-53-43-19-13-35(3)59-45-9-7-23-66-63(45)55(61(43)59)31-51(39)53)37-15-21-41-42-22-16-38(28-58(42)65(5,6)57(41)27-37)48-30-54-44-20-14-36(4)60-46-10-8-24-67-64(46)56(62(44)60)32-52(54)40-18-12-34(2)26-50(40)48/h7-32H,1-6H3
InChIKeyNNQSFJKWOKZTPT-UHFFFAOYSA-N
MW853.08 g/mol
LogP17.56
Rot. Bonds2

About 4-[7-(7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)-9,9-dimethylfluoren-2-yl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene

4-[7-(7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)-9,9-dimethylfluoren-2-yl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene (PubChem CID 59319121) has the molecular formula C65H44N2 and a molecular weight of 853.08 g/mol. Its IUPAC name is 4-[7-(7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)-9,9-dimethylfluoren-2-yl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene.

Molecular Properties

Compound Name4-[7-(7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)-9,9-dimethylfluoren-2-yl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene
PubChem CID59319121
Molecular FormulaC65H44N2
Molecular Weight853.08 g/mol
Exact Mass852.35
IUPAC Name4-[7-(7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)-9,9-dimethylfluoren-2-yl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene
SMILESCc1ccc2c(c1)c(-c1ccc3c(c1)C(C)(C)c1cc(-c4cc5c6ccc(C)c7c6c(cc5c5ccc(C)cc45)-c4ncccc4-7)ccc1-3)cc1c3ccc(C)c4c3c(cc21)-c1ncccc1-4
InChIInChI=1S/C65H44N2/c1-33-11-17-39-49(25-33)47(29-53-43-19-13-35(3)59-45-9-7-23-66-63(45)55(61(43)59)31-51(39)53)37-15-21-41-42-22-16-38(28-58(42)65(5,6)57(41)27-37)48-30-54-44-20-14-36(4)60-46-10-8-24-67-64(46)56(62(44)60)32-52(54)40-18-12-34(2)26-50(40)48/h7-32H,1-6H3
InChIKeyNNQSFJKWOKZTPT-UHFFFAOYSA-N
XLogP17.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.08
LogP ≤ 517.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[7-(7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)-9,9-dimethylfluoren-2-yl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)-9,9-dimethylfluoren-2-yl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene?
The IUPAC name of 4-[7-(7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)-9,9-dimethylfluoren-2-yl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene (CID 59319121) is 4-[7-(7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)-9,9-dimethylfluoren-2-yl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene.
What is the SMILES notation for 4-[7-(7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)-9,9-dimethylfluoren-2-yl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene?
The canonical SMILES for 4-[7-(7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)-9,9-dimethylfluoren-2-yl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene is Cc1ccc2c(c1)c(-c1ccc3c(c1)C(C)(C)c1cc(-c4cc5c6ccc(C)c7c6c(cc5c5ccc(C)cc45)-c4ncccc4-7)ccc1-3)cc1c3ccc(C)c4c3c(cc21)-c1ncccc1-4.
What is the InChIKey of 4-[7-(7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)-9,9-dimethylfluoren-2-yl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene?
The InChIKey is NNQSFJKWOKZTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H44N2/c1-33-11-17-39-49(25-33)47(29-53-43-19-13-35(3)59-45-9-7-23-66-63(45)55(61(43)59)31-51(39)53)37-15-21-41-42-22-16-38(28-58(42)65(5,6)57(41)27-37)48-30-54-44-20-14-36(4)60-46-10-8-24-67-64(46)56(62(44)60)32-52(54)40-18-12-34(2)26-50(40)48/h7-32H,1-6H3.
What are the key properties of 4-[7-(7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)-9,9-dimethylfluoren-2-yl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene?
4-[7-(7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)-9,9-dimethylfluoren-2-yl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene has a molecular weight of 853.08 g/mol, XLogP of 17.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)-9,9-dimethylfluoren-2-yl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene is sourced from PubChem (CID 59319121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).