1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-7-[4-(N-[7-tert-butyl-3-(N-phenylanilino)pyren-1-yl]anilino)phenyl]-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine

C106H86N4O2 — CID 148755949

About 1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-7-[4-(N-[7-tert-butyl-3-(N-phenylanilino)pyren-1-yl]anilino)phenyl]-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine

1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-7-[4-(N-[7-tert-butyl-3-(N-phenylanilino)pyren-1-yl]anilino)phenyl]-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine (PubChem CID 148755949) has the molecular formula C106H86N4O2 and a molecular weight of 1447.88 g/mol. Its IUPAC name is 1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-7-[4-(N-[7-tert-butyl-3-(N-phenylanilino)pyren-1-yl]anilino)phenyl]-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-7-[4-(N-[7-tert-butyl-3-(N-phenylanilino)pyren-1-yl]anilino)phenyl]-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine
• PubChem CID: 148755949
• Molecular Formula: C106H86N4O2
• Molecular Weight: 1447.88 g/mol
• Exact Mass: 1446.68
• IUPAC Name: 1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-7-[4-(N-[7-tert-butyl-3-(N-phenylanilino)pyren-1-yl]anilino)phenyl]-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine
• SMILES: Cc1ccccc1N(c1cc(N(c2ccccc2C)c2cccc3c2oc2c(C(C)(C)C)cccc23)c2ccc3cc(-c4ccc(N(c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6)c6ccc7cc(C(C)(C)C)cc8ccc5c6c78)cc4)cc4ccc1c2c43)c1cccc2c1oc1c(C(C)(C)C)cccc12
• InChI: InChI=1S/C106H86N4O2/c1-65-29-21-23-43-88(65)109(90-45-27-39-80-78-37-25-41-86(105(6,7)8)100(78)111-102(80)90)94-64-95(110(89-44-24-22-30-66(89)2)91-46-28-40-81-79-38-26-42-87(106(9,10)11)101(79)112-103(81)91)85-56-50-69-60-72(59-68-49-55-84(94)99(85)96(68)69)67-47-53-77(54-48-67)108(76-35-19-14-20-36-76)93-63-92(107(74-31-15-12-16-32-74)75-33-17-13-18-34-75)82-57-51-70-61-73(104(3,4)5)62-71-52-58-83(93)98(82)97(70)71/h12-64H,1-11H3
• InChIKey: OFPKQZUVUNIHOK-UHFFFAOYSA-N
• XLogP: 31.34
• TPSA: 39.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1447.88
LogP ≤ 5	31.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-7-[4-(N-[7-tert-butyl-3-(N-phenylanilino)pyren-1-yl]anilino)phenyl]-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine?

The IUPAC name of 1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-7-[4-(N-[7-tert-butyl-3-(N-phenylanilino)pyren-1-yl]anilino)phenyl]-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine (CID 148755949) is 1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-7-[4-(N-[7-tert-butyl-3-(N-phenylanilino)pyren-1-yl]anilino)phenyl]-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine.

What is the SMILES notation for 1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-7-[4-(N-[7-tert-butyl-3-(N-phenylanilino)pyren-1-yl]anilino)phenyl]-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine?

The canonical SMILES for 1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-7-[4-(N-[7-tert-butyl-3-(N-phenylanilino)pyren-1-yl]anilino)phenyl]-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine is Cc1ccccc1N(c1cc(N(c2ccccc2C)c2cccc3c2oc2c(C(C)(C)C)cccc23)c2ccc3cc(-c4ccc(N(c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6)c6ccc7cc(C(C)(C)C)cc8ccc5c6c78)cc4)cc4ccc1c2c43)c1cccc2c1oc1c(C(C)(C)C)cccc12.

What is the InChIKey of 1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-7-[4-(N-[7-tert-butyl-3-(N-phenylanilino)pyren-1-yl]anilino)phenyl]-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine?

The InChIKey is OFPKQZUVUNIHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H86N4O2/c1-65-29-21-23-43-88(65)109(90-45-27-39-80-78-37-25-41-86(105(6,7)8)100(78)111-102(80)90)94-64-95(110(89-44-24-22-30-66(89)2)91-46-28-40-81-79-38-26-42-87(106(9,10)11)101(79)112-103(81)91)85-56-50-69-60-72(59-68-49-55-84(94)99(85)96(68)69)67-47-53-77(54-48-67)108(76-35-19-14-20-36-76)93-63-92(107(74-31-15-12-16-32-74)75-33-17-13-18-34-75)82-57-51-70-61-73(104(3,4)5)62-71-52-58-83(93)98(82)97(70)71/h12-64H,1-11H3.

What are the key properties of 1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-7-[4-(N-[7-tert-butyl-3-(N-phenylanilino)pyren-1-yl]anilino)phenyl]-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine?

1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-7-[4-(N-[7-tert-butyl-3-(N-phenylanilino)pyren-1-yl]anilino)phenyl]-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine has a molecular weight of 1447.88 g/mol, XLogP of 31.34, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-7-[4-(N-[7-tert-butyl-3-(N-phenylanilino)pyren-1-yl]anilino)phenyl]-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine is sourced from PubChem (CID 148755949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).