3,8-bis(furan-2-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)-3,8-bis(1-methylpyrrol-2-yl)pyrene-1,6-diamine

C106H86N6O2 — CID 91166271

IUPAC3,8-bis(furan-2-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)-3,8-bis(1-methylpyrrol-2-yl)pyrene-1,6-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc(-c3cccn3C)c3ccc4c(N(c5ccc(C)cc5)c5ccc(C)cc5)cc(-c5cccn5C)c5ccc2c3c54)cc1.Cc1ccc(N(c2ccc(C)cc2)c2cc(-c3ccco3)c3ccc4c(N(c5ccc(C)cc5)c5ccc(C)cc5)cc(-c5ccco5)c5ccc2c3c54)cc1
InChIInChI=1S/C54H46N4.C52H40N2O2/c1-35-11-19-39(20-12-35)57(40-21-13-36(2)14-22-40)51-33-47(49-9-7-31-55(49)5)43-28-30-46-52(58(41-23-15-37(3)16-24-41)42-25-17-38(4)18-26-42)34-48(50-10-8-32-56(50)6)44-27-29-45(51)53(43)54(44)46;1-33-9-17-37(18-10-33)53(38-19-11-34(2)12-20-38)47-31-45(49-7-5-29-55-49)41-26-28-44-48(54(39-21-13-35(3)14-22-39)40-23-15-36(4)16-24-40)32-46(50-8-6-30-56-50)42-25-27-43(47)51(41)52(42)44/h7-34H,1-6H3;5-32H,1-4H3
InChIKeyLOAGPFKUAGFQDC-UHFFFAOYSA-N
MW1475.89 g/mol
LogP30.05
Rot. Bonds16

About 3,8-bis(furan-2-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)-3,8-bis(1-methylpyrrol-2-yl)pyrene-1,6-diamine

3,8-bis(furan-2-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)-3,8-bis(1-methylpyrrol-2-yl)pyrene-1,6-diamine (PubChem CID 91166271) has the molecular formula C106H86N6O2 and a molecular weight of 1475.89 g/mol. Its IUPAC name is 3,8-bis(furan-2-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)-3,8-bis(1-methylpyrrol-2-yl)pyrene-1,6-diamine.

Molecular Properties

Compound Name3,8-bis(furan-2-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)-3,8-bis(1-methylpyrrol-2-yl)pyrene-1,6-diamine
PubChem CID91166271
Molecular FormulaC106H86N6O2
Molecular Weight1475.89 g/mol
Exact Mass1474.68
IUPAC Name3,8-bis(furan-2-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)-3,8-bis(1-methylpyrrol-2-yl)pyrene-1,6-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc(-c3cccn3C)c3ccc4c(N(c5ccc(C)cc5)c5ccc(C)cc5)cc(-c5cccn5C)c5ccc2c3c54)cc1.Cc1ccc(N(c2ccc(C)cc2)c2cc(-c3ccco3)c3ccc4c(N(c5ccc(C)cc5)c5ccc(C)cc5)cc(-c5ccco5)c5ccc2c3c54)cc1
InChIInChI=1S/C54H46N4.C52H40N2O2/c1-35-11-19-39(20-12-35)57(40-21-13-36(2)14-22-40)51-33-47(49-9-7-31-55(49)5)43-28-30-46-52(58(41-23-15-37(3)16-24-41)42-25-17-38(4)18-26-42)34-48(50-10-8-32-56(50)6)44-27-29-45(51)53(43)54(44)46;1-33-9-17-37(18-10-33)53(38-19-11-34(2)12-20-38)47-31-45(49-7-5-29-55-49)41-26-28-44-48(54(39-21-13-35(3)14-22-39)40-23-15-36(4)16-24-40)32-46(50-8-6-30-56-50)42-25-27-43(47)51(41)52(42)44/h7-34H,1-6H3;5-32H,1-4H3
InChIKeyLOAGPFKUAGFQDC-UHFFFAOYSA-N
XLogP30.05
TPSA49.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001475.89
LogP ≤ 530.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,8-bis(furan-2-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)-3,8-bis(1-methylpyrrol-2-yl)pyrene-1,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,8-bis(furan-2-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)-3,8-bis(1-methylpyrrol-2-yl)pyrene-1,6-diamine?
The IUPAC name of 3,8-bis(furan-2-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)-3,8-bis(1-methylpyrrol-2-yl)pyrene-1,6-diamine (CID 91166271) is 3,8-bis(furan-2-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)-3,8-bis(1-methylpyrrol-2-yl)pyrene-1,6-diamine.
What is the SMILES notation for 3,8-bis(furan-2-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)-3,8-bis(1-methylpyrrol-2-yl)pyrene-1,6-diamine?
The canonical SMILES for 3,8-bis(furan-2-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)-3,8-bis(1-methylpyrrol-2-yl)pyrene-1,6-diamine is Cc1ccc(N(c2ccc(C)cc2)c2cc(-c3cccn3C)c3ccc4c(N(c5ccc(C)cc5)c5ccc(C)cc5)cc(-c5cccn5C)c5ccc2c3c54)cc1.Cc1ccc(N(c2ccc(C)cc2)c2cc(-c3ccco3)c3ccc4c(N(c5ccc(C)cc5)c5ccc(C)cc5)cc(-c5ccco5)c5ccc2c3c54)cc1.
What is the InChIKey of 3,8-bis(furan-2-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)-3,8-bis(1-methylpyrrol-2-yl)pyrene-1,6-diamine?
The InChIKey is LOAGPFKUAGFQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46N4.C52H40N2O2/c1-35-11-19-39(20-12-35)57(40-21-13-36(2)14-22-40)51-33-47(49-9-7-31-55(49)5)43-28-30-46-52(58(41-23-15-37(3)16-24-41)42-25-17-38(4)18-26-42)34-48(50-10-8-32-56(50)6)44-27-29-45(51)53(43)54(44)46;1-33-9-17-37(18-10-33)53(38-19-11-34(2)12-20-38)47-31-45(49-7-5-29-55-49)41-26-28-44-48(54(39-21-13-35(3)14-22-39)40-23-15-36(4)16-24-40)32-46(50-8-6-30-56-50)42-25-27-43(47)51(41)52(42)44/h7-34H,1-6H3;5-32H,1-4H3.
What are the key properties of 3,8-bis(furan-2-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)-3,8-bis(1-methylpyrrol-2-yl)pyrene-1,6-diamine?
3,8-bis(furan-2-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)-3,8-bis(1-methylpyrrol-2-yl)pyrene-1,6-diamine has a molecular weight of 1475.89 g/mol, XLogP of 30.05, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-bis(furan-2-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)-3,8-bis(1-methylpyrrol-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 91166271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).