5-N'-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-6-yl]-20-N'-dibenzofuran-3-yl-5-N',20-N'-diphenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene]-5',20'-diamine

C74H48N2O2 — CID 137493817

About 5-N'-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-6-yl]-20-N'-dibenzofuran-3-yl-5-N',20-N'-diphenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene]-5',20'-diamine

5-N'-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-6-yl]-20-N'-dibenzofuran-3-yl-5-N',20-N'-diphenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene]-5',20'-diamine (PubChem CID 137493817) has the molecular formula C74H48N2O2 and a molecular weight of 997.21 g/mol. Its IUPAC name is 5-N'-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-6-yl]-20-N'-dibenzofuran-3-yl-5-N',20-N'-diphenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene]-5',20'-diamine.

Molecular Properties

• Compound Name: 5-N'-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-6-yl]-20-N'-dibenzofuran-3-yl-5-N',20-N'-diphenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene]-5',20'-diamine
• PubChem CID: 137493817
• Molecular Formula: C74H48N2O2
• Molecular Weight: 997.21 g/mol
• Exact Mass: 996.37
• IUPAC Name: 5-N'-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-6-yl]-20-N'-dibenzofuran-3-yl-5-N',20-N'-diphenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene]-5',20'-diamine
• SMILES: C=C/C=C\c1c(C)oc2cc(N(c3ccccc3)c3ccc4c5c(c6ccccc6c4c3)-c3ccc4cc(N(c6ccccc6)c6ccc7c(c6)oc6ccccc67)ccc4c3C53c4ccccc4-c4ccccc43)ccc12
• InChI: InChI=1S/C74H48N2O2/c1-3-4-23-54-46(2)77-69-44-52(34-39-60(54)69)76(49-21-9-6-10-22-49)51-36-41-63-65(43-51)56-24-11-12-28-62(56)71-64-37-32-47-42-50(75(48-19-7-5-8-20-48)53-35-40-61-59-27-15-18-31-68(59)78-70(61)45-53)33-38-55(47)72(64)74(73(63)71)66-29-16-13-25-57(66)58-26-14-17-30-67(58)74/h3-45H,1H2,2H3/b23-4-
• InChIKey: DNVAEDDAUKFKOY-WVHIBCRRSA-N
• XLogP: 20.58
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.21
LogP ≤ 5	20.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-N'-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-6-yl]-20-N'-dibenzofuran-3-yl-5-N',20-N'-diphenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene]-5',20'-diamine?

The IUPAC name of 5-N'-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-6-yl]-20-N'-dibenzofuran-3-yl-5-N',20-N'-diphenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene]-5',20'-diamine (CID 137493817) is 5-N'-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-6-yl]-20-N'-dibenzofuran-3-yl-5-N',20-N'-diphenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene]-5',20'-diamine.

What is the SMILES notation for 5-N'-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-6-yl]-20-N'-dibenzofuran-3-yl-5-N',20-N'-diphenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene]-5',20'-diamine?

The canonical SMILES for 5-N'-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-6-yl]-20-N'-dibenzofuran-3-yl-5-N',20-N'-diphenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene]-5',20'-diamine is C=C/C=C\c1c(C)oc2cc(N(c3ccccc3)c3ccc4c5c(c6ccccc6c4c3)-c3ccc4cc(N(c6ccccc6)c6ccc7c(c6)oc6ccccc67)ccc4c3C53c4ccccc4-c4ccccc43)ccc12.

What is the InChIKey of 5-N'-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-6-yl]-20-N'-dibenzofuran-3-yl-5-N',20-N'-diphenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene]-5',20'-diamine?

The InChIKey is DNVAEDDAUKFKOY-WVHIBCRRSA-N. The full InChI is InChI=1S/C74H48N2O2/c1-3-4-23-54-46(2)77-69-44-52(34-39-60(54)69)76(49-21-9-6-10-22-49)51-36-41-63-65(43-51)56-24-11-12-28-62(56)71-64-37-32-47-42-50(75(48-19-7-5-8-20-48)53-35-40-61-59-27-15-18-31-68(59)78-70(61)45-53)33-38-55(47)72(64)74(73(63)71)66-29-16-13-25-57(66)58-26-14-17-30-67(58)74/h3-45H,1H2,2H3/b23-4-.

What are the key properties of 5-N'-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-6-yl]-20-N'-dibenzofuran-3-yl-5-N',20-N'-diphenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene]-5',20'-diamine?

5-N'-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-6-yl]-20-N'-dibenzofuran-3-yl-5-N',20-N'-diphenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene]-5',20'-diamine has a molecular weight of 997.21 g/mol, XLogP of 20.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N'-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-6-yl]-20-N'-dibenzofuran-3-yl-5-N',20-N'-diphenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene]-5',20'-diamine is sourced from PubChem (CID 137493817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).