1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

C112H80N2O2 — CID 122663770

About 1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 122663770) has the molecular formula C112H80N2O2 and a molecular weight of 1485.88 g/mol. Its IUPAC name is 1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• PubChem CID: 122663770
• Molecular Formula: C112H80N2O2
• Molecular Weight: 1485.88 g/mol
• Exact Mass: 1484.62
• IUPAC Name: 1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• SMILES: CC(C)c1cc(N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2ccc3c(c2)C(C)(C)c2cc4c5ccccc5c5ccccc5c4cc2-3)c2ccc3c(C(C)C)cc(N(c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4ccc5c(c4)C(C)(C)c4cc6c7ccccc7c7ccccc7c6cc4-5)c4ccc1c2c34
• InChI: InChI=1S/C112H80N2O2/c1-63(2)91-61-103(113(67-43-39-65(40-44-67)71-33-21-35-87-83-31-17-19-37-105(83)115-109(71)87)69-47-49-81-97-57-93-77-27-13-9-23-73(77)75-25-11-15-29-79(75)95(93)59-101(97)111(5,6)99(81)55-69)89-54-52-86-92(64(3)4)62-104(90-53-51-85(91)107(89)108(86)90)114(68-45-41-66(42-46-68)72-34-22-36-88-84-32-18-20-38-106(84)116-110(72)88)70-48-50-82-98-58-94-78-28-14-10-24-74(78)76-26-12-16-30-80(76)96(94)60-102(98)112(7,8)100(82)56-70/h9-64H,1-8H3
• InChIKey: JFTYSKLAWGPRRD-UHFFFAOYSA-N
• XLogP: 32.44
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1485.88
LogP ≤ 5	32.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 122663770) is 1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is CC(C)c1cc(N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2ccc3c(c2)C(C)(C)c2cc4c5ccccc5c5ccccc5c4cc2-3)c2ccc3c(C(C)C)cc(N(c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4ccc5c(c4)C(C)(C)c4cc6c7ccccc7c7ccccc7c6cc4-5)c4ccc1c2c34.

What is the InChIKey of 1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The InChIKey is JFTYSKLAWGPRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H80N2O2/c1-63(2)91-61-103(113(67-43-39-65(40-44-67)71-33-21-35-87-83-31-17-19-37-105(83)115-109(71)87)69-47-49-81-97-57-93-77-27-13-9-23-73(77)75-25-11-15-29-79(75)95(93)59-101(97)111(5,6)99(81)55-69)89-54-52-86-92(64(3)4)62-104(90-53-51-85(91)107(89)108(86)90)114(68-45-41-66(42-46-68)72-34-22-36-88-84-32-18-20-38-106(84)116-110(72)88)70-48-50-82-98-58-94-78-28-14-10-24-74(78)76-26-12-16-30-80(76)96(94)60-102(98)112(7,8)100(82)56-70/h9-64H,1-8H3.

What are the key properties of 1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 1485.88 g/mol, XLogP of 32.44, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 122663770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).