4-N-[2,6-di(propan-2-yl)phenyl]-5-N-[4-[4-[[5-[2,6-di(propan-2-yl)phenyl]iminopyren-4-ylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]pyrene-4,5-diimine

C80H82N4 — CID 102203933

IUPAC4-N-[2,6-di(propan-2-yl)phenyl]-5-N-[4-[4-[[5-[2,6-di(propan-2-yl)phenyl]iminopyren-4-ylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]pyrene-4,5-diimine
SMILESCC(C)c1cccc(C(C)C)c1/N=c1\c(=N\c2c(C(C)C)cc(-c3cc(C(C)C)c(/N=c4/c(=N\c5c(C(C)C)cccc5C(C)C)c5cccc6ccc7cccc4c7c65)c(C(C)C)c3)cc2C(C)C)c2cccc3ccc4cccc1c4c32
InChIInChI=1S/C80H82N4/c1-43(2)57-27-21-28-58(44(3)4)73(57)81-77-61-31-17-23-51-35-37-53-25-19-33-63(71(53)69(51)61)79(77)83-75-65(47(9)10)39-55(40-66(75)48(11)12)56-41-67(49(13)14)76(68(42-56)50(15)16)84-80-64-34-20-26-54-38-36-52-24-18-32-62(70(52)72(54)64)78(80)82-74-59(45(5)6)29-22-30-60(74)46(7)8/h17-50H,1-16H3/b81-77-,82-78-,83-79+,84-80+
InChIKeyOZCBVRDQBFQFCZ-TVIBIMQWSA-N
MW1099.56 g/mol
LogP21.94
Rot. Bonds13

About 4-N-[2,6-di(propan-2-yl)phenyl]-5-N-[4-[4-[[5-[2,6-di(propan-2-yl)phenyl]iminopyren-4-ylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]pyrene-4,5-diimine

4-N-[2,6-di(propan-2-yl)phenyl]-5-N-[4-[4-[[5-[2,6-di(propan-2-yl)phenyl]iminopyren-4-ylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]pyrene-4,5-diimine (PubChem CID 102203933) has the molecular formula C80H82N4 and a molecular weight of 1099.56 g/mol. Its IUPAC name is 4-N-[2,6-di(propan-2-yl)phenyl]-5-N-[4-[4-[[5-[2,6-di(propan-2-yl)phenyl]iminopyren-4-ylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]pyrene-4,5-diimine.

Molecular Properties

Compound Name4-N-[2,6-di(propan-2-yl)phenyl]-5-N-[4-[4-[[5-[2,6-di(propan-2-yl)phenyl]iminopyren-4-ylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]pyrene-4,5-diimine
PubChem CID102203933
Molecular FormulaC80H82N4
Molecular Weight1099.56 g/mol
Exact Mass1098.65
IUPAC Name4-N-[2,6-di(propan-2-yl)phenyl]-5-N-[4-[4-[[5-[2,6-di(propan-2-yl)phenyl]iminopyren-4-ylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]pyrene-4,5-diimine
SMILESCC(C)c1cccc(C(C)C)c1/N=c1\c(=N\c2c(C(C)C)cc(-c3cc(C(C)C)c(/N=c4/c(=N\c5c(C(C)C)cccc5C(C)C)c5cccc6ccc7cccc4c7c65)c(C(C)C)c3)cc2C(C)C)c2cccc3ccc4cccc1c4c32
InChIInChI=1S/C80H82N4/c1-43(2)57-27-21-28-58(44(3)4)73(57)81-77-61-31-17-23-51-35-37-53-25-19-33-63(71(53)69(51)61)79(77)83-75-65(47(9)10)39-55(40-66(75)48(11)12)56-41-67(49(13)14)76(68(42-56)50(15)16)84-80-64-34-20-26-54-38-36-52-24-18-32-62(70(52)72(54)64)78(80)82-74-59(45(5)6)29-22-30-60(74)46(7)8/h17-50H,1-16H3/b81-77-,82-78-,83-79+,84-80+
InChIKeyOZCBVRDQBFQFCZ-TVIBIMQWSA-N
XLogP21.94
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001099.56
LogP ≤ 521.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-N-[2,6-di(propan-2-yl)phenyl]-5-N-[4-[4-[[5-[2,6-di(propan-2-yl)phenyl]iminopyren-4-ylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]pyrene-4,5-diimine with MolForge

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Related Compounds

1-propan-2-ylphenanthrene
CID 12628671
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CID 102242944
3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-1-[3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
CID 136826646
[2,6-di(propan-2-yl)phenyl]iminotantalum
CID 10864957
ethane;methane;1-propan-2-ylnaphthalene
CID 160778548
8-propan-2-ylnaphthalen-1-ol
CID 10465049
3-(7-phenanthren-9-ylnaphthalen-2-yl)-1,6-di(propan-2-yl)pyrene
CID 123503516
[2,6-di(propan-2-yl)phenyl]iminotitanium(2+)
CID 11564443
4-butan-2-ylpyrene
CID 155644437
butane;1-propan-2-ylnaphthalene
CID 157253186
ethane;7-methyl-1-propan-2-ylnaphthalene
CID 177009970

Frequently Asked Questions

What is the IUPAC name of 4-N-[2,6-di(propan-2-yl)phenyl]-5-N-[4-[4-[[5-[2,6-di(propan-2-yl)phenyl]iminopyren-4-ylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]pyrene-4,5-diimine?
The IUPAC name of 4-N-[2,6-di(propan-2-yl)phenyl]-5-N-[4-[4-[[5-[2,6-di(propan-2-yl)phenyl]iminopyren-4-ylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]pyrene-4,5-diimine (CID 102203933) is 4-N-[2,6-di(propan-2-yl)phenyl]-5-N-[4-[4-[[5-[2,6-di(propan-2-yl)phenyl]iminopyren-4-ylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]pyrene-4,5-diimine.
What is the SMILES notation for 4-N-[2,6-di(propan-2-yl)phenyl]-5-N-[4-[4-[[5-[2,6-di(propan-2-yl)phenyl]iminopyren-4-ylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]pyrene-4,5-diimine?
The canonical SMILES for 4-N-[2,6-di(propan-2-yl)phenyl]-5-N-[4-[4-[[5-[2,6-di(propan-2-yl)phenyl]iminopyren-4-ylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]pyrene-4,5-diimine is CC(C)c1cccc(C(C)C)c1/N=c1\c(=N\c2c(C(C)C)cc(-c3cc(C(C)C)c(/N=c4/c(=N\c5c(C(C)C)cccc5C(C)C)c5cccc6ccc7cccc4c7c65)c(C(C)C)c3)cc2C(C)C)c2cccc3ccc4cccc1c4c32.
What is the InChIKey of 4-N-[2,6-di(propan-2-yl)phenyl]-5-N-[4-[4-[[5-[2,6-di(propan-2-yl)phenyl]iminopyren-4-ylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]pyrene-4,5-diimine?
The InChIKey is OZCBVRDQBFQFCZ-TVIBIMQWSA-N. The full InChI is InChI=1S/C80H82N4/c1-43(2)57-27-21-28-58(44(3)4)73(57)81-77-61-31-17-23-51-35-37-53-25-19-33-63(71(53)69(51)61)79(77)83-75-65(47(9)10)39-55(40-66(75)48(11)12)56-41-67(49(13)14)76(68(42-56)50(15)16)84-80-64-34-20-26-54-38-36-52-24-18-32-62(70(52)72(54)64)78(80)82-74-59(45(5)6)29-22-30-60(74)46(7)8/h17-50H,1-16H3/b81-77-,82-78-,83-79+,84-80+.
What are the key properties of 4-N-[2,6-di(propan-2-yl)phenyl]-5-N-[4-[4-[[5-[2,6-di(propan-2-yl)phenyl]iminopyren-4-ylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]pyrene-4,5-diimine?
4-N-[2,6-di(propan-2-yl)phenyl]-5-N-[4-[4-[[5-[2,6-di(propan-2-yl)phenyl]iminopyren-4-ylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]pyrene-4,5-diimine has a molecular weight of 1099.56 g/mol, XLogP of 21.94, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2,6-di(propan-2-yl)phenyl]-5-N-[4-[4-[[5-[2,6-di(propan-2-yl)phenyl]iminopyren-4-ylidene]amino]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]pyrene-4,5-diimine is sourced from PubChem (CID 102203933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).