N-[4-[25-[4-(N-[3-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-1-benzofuran-7-yl]anilino)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27,29-pentadecaen-10-yl]phenyl]-3-methyl-N-phenyldibenzofuran-4-amine

C81H54N4O2 — CID 155082724

About N-[4-[25-[4-(N-[3-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-1-benzofuran-7-yl]anilino)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27,29-pentadecaen-10-yl]phenyl]-3-methyl-N-phenyldibenzofuran-4-amine

N-[4-[25-[4-(N-[3-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-1-benzofuran-7-yl]anilino)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27,29-pentadecaen-10-yl]phenyl]-3-methyl-N-phenyldibenzofuran-4-amine (PubChem CID 155082724) has the molecular formula C81H54N4O2 and a molecular weight of 1115.35 g/mol. Its IUPAC name is N-[4-[25-[4-(N-[3-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-1-benzofuran-7-yl]anilino)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27,29-pentadecaen-10-yl]phenyl]-3-methyl-N-phenyldibenzofuran-4-amine.

Molecular Properties

• Compound Name: N-[4-[25-[4-(N-[3-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-1-benzofuran-7-yl]anilino)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27,29-pentadecaen-10-yl]phenyl]-3-methyl-N-phenyldibenzofuran-4-amine
• PubChem CID: 155082724
• Molecular Formula: C81H54N4O2
• Molecular Weight: 1115.35 g/mol
• Exact Mass: 1114.42
• IUPAC Name: N-[4-[25-[4-(N-[3-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-1-benzofuran-7-yl]anilino)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27,29-pentadecaen-10-yl]phenyl]-3-methyl-N-phenyldibenzofuran-4-amine
• SMILES: C=C/C=C\c1c(C)oc2c(N(c3ccccc3)c3ccc(-c4cccc5c4c4cccc6c7cc8c(cc7n5c64)c4cccc5c6c(-c7ccc(N(c9ccccc9)c9c(C)ccc%10c9oc9ccccc9%10)cc7)cccc6n8c45)cc3)c(C)ccc12
• InChI: InChI=1S/C81H54N4O2/c1-5-6-23-57-50(4)86-80-63(57)44-34-48(2)76(80)82(53-19-9-7-10-20-53)55-40-36-51(37-41-55)58-25-17-31-69-74(58)65-29-15-27-61-67-47-72-68(46-71(67)84(69)78(61)65)62-28-16-30-66-75-59(26-18-32-70(75)85(72)79(62)66)52-38-42-56(43-39-52)83(54-21-11-8-12-22-54)77-49(3)35-45-64-60-24-13-14-33-73(60)87-81(64)77/h5-47H,1H2,2-4H3/b23-6-
• InChIKey: XUWYQCCHFGNIQD-OUBWWKSTSA-N
• XLogP: 23.03
• TPSA: 41.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1115.35
LogP ≤ 5	23.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[25-[4-(N-[3-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-1-benzofuran-7-yl]anilino)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27,29-pentadecaen-10-yl]phenyl]-3-methyl-N-phenyldibenzofuran-4-amine?

The IUPAC name of N-[4-[25-[4-(N-[3-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-1-benzofuran-7-yl]anilino)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27,29-pentadecaen-10-yl]phenyl]-3-methyl-N-phenyldibenzofuran-4-amine (CID 155082724) is N-[4-[25-[4-(N-[3-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-1-benzofuran-7-yl]anilino)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27,29-pentadecaen-10-yl]phenyl]-3-methyl-N-phenyldibenzofuran-4-amine.

What is the SMILES notation for N-[4-[25-[4-(N-[3-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-1-benzofuran-7-yl]anilino)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27,29-pentadecaen-10-yl]phenyl]-3-methyl-N-phenyldibenzofuran-4-amine?

The canonical SMILES for N-[4-[25-[4-(N-[3-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-1-benzofuran-7-yl]anilino)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27,29-pentadecaen-10-yl]phenyl]-3-methyl-N-phenyldibenzofuran-4-amine is C=C/C=C\c1c(C)oc2c(N(c3ccccc3)c3ccc(-c4cccc5c4c4cccc6c7cc8c(cc7n5c64)c4cccc5c6c(-c7ccc(N(c9ccccc9)c9c(C)ccc%10c9oc9ccccc9%10)cc7)cccc6n8c45)cc3)c(C)ccc12.

What is the InChIKey of N-[4-[25-[4-(N-[3-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-1-benzofuran-7-yl]anilino)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27,29-pentadecaen-10-yl]phenyl]-3-methyl-N-phenyldibenzofuran-4-amine?

The InChIKey is XUWYQCCHFGNIQD-OUBWWKSTSA-N. The full InChI is InChI=1S/C81H54N4O2/c1-5-6-23-57-50(4)86-80-63(57)44-34-48(2)76(80)82(53-19-9-7-10-20-53)55-40-36-51(37-41-55)58-25-17-31-69-74(58)65-29-15-27-61-67-47-72-68(46-71(67)84(69)78(61)65)62-28-16-30-66-75-59(26-18-32-70(75)85(72)79(62)66)52-38-42-56(43-39-52)83(54-21-11-8-12-22-54)77-49(3)35-45-64-60-24-13-14-33-73(60)87-81(64)77/h5-47H,1H2,2-4H3/b23-6-.

What are the key properties of N-[4-[25-[4-(N-[3-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-1-benzofuran-7-yl]anilino)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27,29-pentadecaen-10-yl]phenyl]-3-methyl-N-phenyldibenzofuran-4-amine?

N-[4-[25-[4-(N-[3-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-1-benzofuran-7-yl]anilino)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27,29-pentadecaen-10-yl]phenyl]-3-methyl-N-phenyldibenzofuran-4-amine has a molecular weight of 1115.35 g/mol, XLogP of 23.03, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[25-[4-(N-[3-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-1-benzofuran-7-yl]anilino)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27,29-pentadecaen-10-yl]phenyl]-3-methyl-N-phenyldibenzofuran-4-amine is sourced from PubChem (CID 155082724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).