14-(4-tert-butylphenyl)-22-N-dibenzofuran-3-yl-6-N-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-6-yl]-6-N,22-N-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine

C73H53N3O2 — CID 145380803

About 14-(4-tert-butylphenyl)-22-N-dibenzofuran-3-yl-6-N-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-6-yl]-6-N,22-N-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine

14-(4-tert-butylphenyl)-22-N-dibenzofuran-3-yl-6-N-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-6-yl]-6-N,22-N-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine (PubChem CID 145380803) has the molecular formula C73H53N3O2 and a molecular weight of 1004.25 g/mol. Its IUPAC name is 14-(4-tert-butylphenyl)-22-N-dibenzofuran-3-yl-6-N-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-6-yl]-6-N,22-N-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine.

Molecular Properties

• Compound Name: 14-(4-tert-butylphenyl)-22-N-dibenzofuran-3-yl-6-N-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-6-yl]-6-N,22-N-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine
• PubChem CID: 145380803
• Molecular Formula: C73H53N3O2
• Molecular Weight: 1004.25 g/mol
• Exact Mass: 1003.41
• IUPAC Name: 14-(4-tert-butylphenyl)-22-N-dibenzofuran-3-yl-6-N-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-6-yl]-6-N,22-N-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine
• SMILES: C=Cc1oc2cc(N(c3ccccc3)c3ccc4cc5c6cc(-c7ccc(C(C)(C)C)cc7)cc7c8cc9ccc(N(c%10ccccc%10)c%10ccc%11c(c%10)oc%10ccccc%10%11)cc9cc8n(c5cc4c3)c67)ccc2c1/C=C\C
• InChI: InChI=1S/C73H53N3O2/c1-6-16-58-60-33-31-56(43-70(60)77-68(58)7-2)74(52-17-10-8-11-18-52)54-29-25-46-37-62-64-39-50(45-23-27-51(28-24-45)73(3,4)5)40-65-63-38-47-26-30-55(36-49(47)42-67(63)76(72(64)65)66(62)41-48(46)35-54)75(53-19-12-9-13-20-53)57-32-34-61-59-21-14-15-22-69(59)78-71(61)44-57/h6-44H,2H2,1,3-5H3/b16-6-
• InChIKey: MNMRGMLXASBYAB-SOFYXZRVSA-N
• XLogP: 21.37
• TPSA: 37.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1004.25
LogP ≤ 5	21.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 14-(4-tert-butylphenyl)-22-N-dibenzofuran-3-yl-6-N-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-6-yl]-6-N,22-N-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine?

The IUPAC name of 14-(4-tert-butylphenyl)-22-N-dibenzofuran-3-yl-6-N-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-6-yl]-6-N,22-N-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine (CID 145380803) is 14-(4-tert-butylphenyl)-22-N-dibenzofuran-3-yl-6-N-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-6-yl]-6-N,22-N-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine.

What is the SMILES notation for 14-(4-tert-butylphenyl)-22-N-dibenzofuran-3-yl-6-N-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-6-yl]-6-N,22-N-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine?

The canonical SMILES for 14-(4-tert-butylphenyl)-22-N-dibenzofuran-3-yl-6-N-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-6-yl]-6-N,22-N-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine is C=Cc1oc2cc(N(c3ccccc3)c3ccc4cc5c6cc(-c7ccc(C(C)(C)C)cc7)cc7c8cc9ccc(N(c%10ccccc%10)c%10ccc%11c(c%10)oc%10ccccc%10%11)cc9cc8n(c5cc4c3)c67)ccc2c1/C=C\C.

What is the InChIKey of 14-(4-tert-butylphenyl)-22-N-dibenzofuran-3-yl-6-N-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-6-yl]-6-N,22-N-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine?

The InChIKey is MNMRGMLXASBYAB-SOFYXZRVSA-N. The full InChI is InChI=1S/C73H53N3O2/c1-6-16-58-60-33-31-56(43-70(60)77-68(58)7-2)74(52-17-10-8-11-18-52)54-29-25-46-37-62-64-39-50(45-23-27-51(28-24-45)73(3,4)5)40-65-63-38-47-26-30-55(36-49(47)42-67(63)76(72(64)65)66(62)41-48(46)35-54)75(53-19-12-9-13-20-53)57-32-34-61-59-21-14-15-22-69(59)78-71(61)44-57/h6-44H,2H2,1,3-5H3/b16-6-.

What are the key properties of 14-(4-tert-butylphenyl)-22-N-dibenzofuran-3-yl-6-N-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-6-yl]-6-N,22-N-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine?

14-(4-tert-butylphenyl)-22-N-dibenzofuran-3-yl-6-N-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-6-yl]-6-N,22-N-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine has a molecular weight of 1004.25 g/mol, XLogP of 21.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-tert-butylphenyl)-22-N-dibenzofuran-3-yl-6-N-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-6-yl]-6-N,22-N-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine is sourced from PubChem (CID 145380803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).