9-N-[6-(2-methylphenyl)dibenzofuran-4-yl]-24-N-[2-[1-(2-methylphenyl)ethenyl]-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine

C81H54N4O2 — CID 138745145

About 9-N-[6-(2-methylphenyl)dibenzofuran-4-yl]-24-N-[2-[1-(2-methylphenyl)ethenyl]-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine

9-N-[6-(2-methylphenyl)dibenzofuran-4-yl]-24-N-[2-[1-(2-methylphenyl)ethenyl]-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine (PubChem CID 138745145) has the molecular formula C81H54N4O2 and a molecular weight of 1115.35 g/mol. Its IUPAC name is 9-N-[6-(2-methylphenyl)dibenzofuran-4-yl]-24-N-[2-[1-(2-methylphenyl)ethenyl]-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine.

Molecular Properties

• Compound Name: 9-N-[6-(2-methylphenyl)dibenzofuran-4-yl]-24-N-[2-[1-(2-methylphenyl)ethenyl]-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine
• PubChem CID: 138745145
• Molecular Formula: C81H54N4O2
• Molecular Weight: 1115.35 g/mol
• Exact Mass: 1114.42
• IUPAC Name: 9-N-[6-(2-methylphenyl)dibenzofuran-4-yl]-24-N-[2-[1-(2-methylphenyl)ethenyl]-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine
• SMILES: C=C(c1ccccc1C)c1oc2c(N(c3ccccc3)c3ccc4c(c3)c3cccc5c6cc7c(cc6n4c35)c3cccc4c5cc(N(c6ccccc6)c6cccc8c6oc6c(-c9ccccc9C)cccc68)ccc5n7c43)cccc2c1/C=C\C
• InChI: InChI=1S/C81H54N4O2/c1-5-21-61-64-36-19-38-72(80(64)86-78(61)50(4)55-28-14-12-22-48(55)2)82(51-24-8-6-9-25-51)53-40-42-70-66(44-53)57-30-16-32-59-68-47-75-69(46-74(68)84(70)76(57)59)60-33-17-31-58-67-45-54(41-43-71(67)85(75)77(58)60)83(52-26-10-7-11-27-52)73-39-20-37-65-63-35-18-34-62(79(63)87-81(65)73)56-29-15-13-23-49(56)3/h5-47H,4H2,1-3H3/b21-5-
• InChIKey: WTJWSUASHILGLZ-SQFVCTCFSA-N
• XLogP: 22.95
• 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	22.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-N-[6-(2-methylphenyl)dibenzofuran-4-yl]-24-N-[2-[1-(2-methylphenyl)ethenyl]-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine?

The IUPAC name of 9-N-[6-(2-methylphenyl)dibenzofuran-4-yl]-24-N-[2-[1-(2-methylphenyl)ethenyl]-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine (CID 138745145) is 9-N-[6-(2-methylphenyl)dibenzofuran-4-yl]-24-N-[2-[1-(2-methylphenyl)ethenyl]-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine.

What is the SMILES notation for 9-N-[6-(2-methylphenyl)dibenzofuran-4-yl]-24-N-[2-[1-(2-methylphenyl)ethenyl]-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine?

The canonical SMILES for 9-N-[6-(2-methylphenyl)dibenzofuran-4-yl]-24-N-[2-[1-(2-methylphenyl)ethenyl]-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine is C=C(c1ccccc1C)c1oc2c(N(c3ccccc3)c3ccc4c(c3)c3cccc5c6cc7c(cc6n4c35)c3cccc4c5cc(N(c6ccccc6)c6cccc8c6oc6c(-c9ccccc9C)cccc68)ccc5n7c43)cccc2c1/C=C\C.

What is the InChIKey of 9-N-[6-(2-methylphenyl)dibenzofuran-4-yl]-24-N-[2-[1-(2-methylphenyl)ethenyl]-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine?

The InChIKey is WTJWSUASHILGLZ-SQFVCTCFSA-N. The full InChI is InChI=1S/C81H54N4O2/c1-5-21-61-64-36-19-38-72(80(64)86-78(61)50(4)55-28-14-12-22-48(55)2)82(51-24-8-6-9-25-51)53-40-42-70-66(44-53)57-30-16-32-59-68-47-75-69(46-74(68)84(70)76(57)59)60-33-17-31-58-67-45-54(41-43-71(67)85(75)77(58)60)83(52-26-10-7-11-27-52)73-39-20-37-65-63-35-18-34-62(79(63)87-81(65)73)56-29-15-13-23-49(56)3/h5-47H,4H2,1-3H3/b21-5-.

What are the key properties of 9-N-[6-(2-methylphenyl)dibenzofuran-4-yl]-24-N-[2-[1-(2-methylphenyl)ethenyl]-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine?

9-N-[6-(2-methylphenyl)dibenzofuran-4-yl]-24-N-[2-[1-(2-methylphenyl)ethenyl]-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine has a molecular weight of 1115.35 g/mol, XLogP of 22.95, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N-[6-(2-methylphenyl)dibenzofuran-4-yl]-24-N-[2-[1-(2-methylphenyl)ethenyl]-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine is sourced from PubChem (CID 138745145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).