2-[4-[4-[[[di(propan-2-yl)amino]-[2,6-di(propan-2-yl)anilino]methylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-1,1-di(propan-2-yl)guanidine;hexane

C68H110N6 — CID 139175521

IUPAC2-[4-[4-[[[di(propan-2-yl)amino]-[2,6-di(propan-2-yl)anilino]methylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-1,1-di(propan-2-yl)guanidine;hexane
SMILESCC(C)c1cc(-c2cc(C(C)C)c(/N=C(/Nc3c(C(C)C)cccc3C(C)C)N(C(C)C)C(C)C)c(C(C)C)c2)cc(C(C)C)c1/N=C(/Nc1c(C(C)C)cccc1C(C)C)N(C(C)C)C(C)C.CCCCCC
InChIInChI=1S/C62H96N6.C6H14/c1-35(2)49-27-25-28-50(36(3)4)57(49)63-61(67(43(17)18)44(19)20)65-59-53(39(9)10)31-47(32-54(59)40(11)12)48-33-55(41(13)14)60(56(34-48)42(15)16)66-62(68(45(21)22)46(23)24)64-58-51(37(5)6)29-26-30-52(58)38(7)8;1-3-5-6-4-2/h25-46H,1-24H3,(H,63,65)(H,64,66);3-6H2,1-2H3
InChIKeyKNAOMZMWMITNAS-UHFFFAOYSA-N
MW1011.67 g/mol
LogP21.36
Rot. Bonds20

About 2-[4-[4-[[[di(propan-2-yl)amino]-[2,6-di(propan-2-yl)anilino]methylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-1,1-di(propan-2-yl)guanidine;hexane

2-[4-[4-[[[di(propan-2-yl)amino]-[2,6-di(propan-2-yl)anilino]methylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-1,1-di(propan-2-yl)guanidine;hexane (PubChem CID 139175521) has the molecular formula C68H110N6 and a molecular weight of 1011.67 g/mol. Its IUPAC name is 2-[4-[4-[[[di(propan-2-yl)amino]-[2,6-di(propan-2-yl)anilino]methylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-1,1-di(propan-2-yl)guanidine;hexane.

Molecular Properties

Compound Name2-[4-[4-[[[di(propan-2-yl)amino]-[2,6-di(propan-2-yl)anilino]methylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-1,1-di(propan-2-yl)guanidine;hexane
PubChem CID139175521
Molecular FormulaC68H110N6
Molecular Weight1011.67 g/mol
Exact Mass1010.88
IUPAC Name2-[4-[4-[[[di(propan-2-yl)amino]-[2,6-di(propan-2-yl)anilino]methylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-1,1-di(propan-2-yl)guanidine;hexane
SMILESCC(C)c1cc(-c2cc(C(C)C)c(/N=C(/Nc3c(C(C)C)cccc3C(C)C)N(C(C)C)C(C)C)c(C(C)C)c2)cc(C(C)C)c1/N=C(/Nc1c(C(C)C)cccc1C(C)C)N(C(C)C)C(C)C.CCCCCC
InChIInChI=1S/C62H96N6.C6H14/c1-35(2)49-27-25-28-50(36(3)4)57(49)63-61(67(43(17)18)44(19)20)65-59-53(39(9)10)31-47(32-54(59)40(11)12)48-33-55(41(13)14)60(56(34-48)42(15)16)66-62(68(45(21)22)46(23)24)64-58-51(37(5)6)29-26-30-52(58)38(7)8;1-3-5-6-4-2/h25-46H,1-24H3,(H,63,65)(H,64,66);3-6H2,1-2H3
InChIKeyKNAOMZMWMITNAS-UHFFFAOYSA-N
XLogP21.36
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.67
LogP ≤ 521.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[4-[4-[[[di(propan-2-yl)amino]-[2,6-di(propan-2-yl)anilino]methylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-1,1-di(propan-2-yl)guanidine;hexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[[di(propan-2-yl)amino]-[2,6-di(propan-2-yl)anilino]methylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-1,1-di(propan-2-yl)guanidine;hexane?
The IUPAC name of 2-[4-[4-[[[di(propan-2-yl)amino]-[2,6-di(propan-2-yl)anilino]methylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-1,1-di(propan-2-yl)guanidine;hexane (CID 139175521) is 2-[4-[4-[[[di(propan-2-yl)amino]-[2,6-di(propan-2-yl)anilino]methylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-1,1-di(propan-2-yl)guanidine;hexane.
What is the SMILES notation for 2-[4-[4-[[[di(propan-2-yl)amino]-[2,6-di(propan-2-yl)anilino]methylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-1,1-di(propan-2-yl)guanidine;hexane?
The canonical SMILES for 2-[4-[4-[[[di(propan-2-yl)amino]-[2,6-di(propan-2-yl)anilino]methylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-1,1-di(propan-2-yl)guanidine;hexane is CC(C)c1cc(-c2cc(C(C)C)c(/N=C(/Nc3c(C(C)C)cccc3C(C)C)N(C(C)C)C(C)C)c(C(C)C)c2)cc(C(C)C)c1/N=C(/Nc1c(C(C)C)cccc1C(C)C)N(C(C)C)C(C)C.CCCCCC.
What is the InChIKey of 2-[4-[4-[[[di(propan-2-yl)amino]-[2,6-di(propan-2-yl)anilino]methylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-1,1-di(propan-2-yl)guanidine;hexane?
The InChIKey is KNAOMZMWMITNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H96N6.C6H14/c1-35(2)49-27-25-28-50(36(3)4)57(49)63-61(67(43(17)18)44(19)20)65-59-53(39(9)10)31-47(32-54(59)40(11)12)48-33-55(41(13)14)60(56(34-48)42(15)16)66-62(68(45(21)22)46(23)24)64-58-51(37(5)6)29-26-30-52(58)38(7)8;1-3-5-6-4-2/h25-46H,1-24H3,(H,63,65)(H,64,66);3-6H2,1-2H3.
What are the key properties of 2-[4-[4-[[[di(propan-2-yl)amino]-[2,6-di(propan-2-yl)anilino]methylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-1,1-di(propan-2-yl)guanidine;hexane?
2-[4-[4-[[[di(propan-2-yl)amino]-[2,6-di(propan-2-yl)anilino]methylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-1,1-di(propan-2-yl)guanidine;hexane has a molecular weight of 1011.67 g/mol, XLogP of 21.36, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[[di(propan-2-yl)amino]-[2,6-di(propan-2-yl)anilino]methylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-1,1-di(propan-2-yl)guanidine;hexane is sourced from PubChem (CID 139175521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).