4-[10-(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)anthracen-9-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

C64H40N2 — CID 59319017

IUPAC4-[10-(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)anthracen-9-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(-c1c3ccccc3c(-c3cc4c5ccc(C)c6c5c(cc4c4ccc(C)cc34)-c3ncccc3-6)c3ccccc13)cc1c3ccc(C)c4c3c(cc21)-c1ncccc1-4
InChIInChI=1S/C64H40N2/c1-33-17-21-37-47(27-33)53(29-51-43-23-19-35(3)57-45-15-9-25-65-63(45)55(61(43)57)31-49(37)51)59-39-11-5-7-13-41(39)60(42-14-8-6-12-40(42)59)54-30-52-44-24-20-36(4)58-46-16-10-26-66-64(46)56(62(44)58)32-50(52)38-22-18-34(2)28-48(38)54/h5-32H,1-4H3
InChIKeyBHTCWWVVJGUPCL-UHFFFAOYSA-N
MW837.04 g/mol
LogP17.56
Rot. Bonds2

About 4-[10-(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)anthracen-9-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-[10-(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)anthracen-9-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 59319017) has the molecular formula C64H40N2 and a molecular weight of 837.04 g/mol. Its IUPAC name is 4-[10-(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)anthracen-9-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-[10-(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)anthracen-9-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 CID59319017
Molecular FormulaC64H40N2
Molecular Weight837.04 g/mol
Exact Mass836.32
IUPAC Name4-[10-(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)anthracen-9-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(-c1c3ccccc3c(-c3cc4c5ccc(C)c6c5c(cc4c4ccc(C)cc34)-c3ncccc3-6)c3ccccc13)cc1c3ccc(C)c4c3c(cc21)-c1ncccc1-4
InChIInChI=1S/C64H40N2/c1-33-17-21-37-47(27-33)53(29-51-43-23-19-35(3)57-45-15-9-25-65-63(45)55(61(43)57)31-49(37)51)59-39-11-5-7-13-41(39)60(42-14-8-6-12-40(42)59)54-30-52-44-24-20-36(4)58-46-16-10-26-66-64(46)56(62(44)58)32-50(52)38-22-18-34(2)28-48(38)54/h5-32H,1-4H3
InChIKeyBHTCWWVVJGUPCL-UHFFFAOYSA-N
XLogP17.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.04
LogP ≤ 517.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[10-(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)anthracen-9-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-[10-(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)anthracen-9-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-[10-(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)anthracen-9-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 59319017) is 4-[10-(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)anthracen-9-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-[10-(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)anthracen-9-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-[10-(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)anthracen-9-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(-c1c3ccccc3c(-c3cc4c5ccc(C)c6c5c(cc4c4ccc(C)cc34)-c3ncccc3-6)c3ccccc13)cc1c3ccc(C)c4c3c(cc21)-c1ncccc1-4.
What is the InChIKey of 4-[10-(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)anthracen-9-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 BHTCWWVVJGUPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N2/c1-33-17-21-37-47(27-33)53(29-51-43-23-19-35(3)57-45-15-9-25-65-63(45)55(61(43)57)31-49(37)51)59-39-11-5-7-13-41(39)60(42-14-8-6-12-40(42)59)54-30-52-44-24-20-36(4)58-46-16-10-26-66-64(46)56(62(44)58)32-50(52)38-22-18-34(2)28-48(38)54/h5-32H,1-4H3.
What are the key properties of 4-[10-(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)anthracen-9-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-[10-(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)anthracen-9-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 837.04 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-[10-(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)anthracen-9-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 59319017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).