buta-1,3-diene;6-(9-dibenzofuran-4-ylcarbazol-3-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene

C58H37N3O2 — CID 144670218

About buta-1,3-diene;6-(9-dibenzofuran-4-ylcarbazol-3-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene

buta-1,3-diene;6-(9-dibenzofuran-4-ylcarbazol-3-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene (PubChem CID 144670218) has the molecular formula C58H37N3O2 and a molecular weight of 807.95 g/mol. Its IUPAC name is buta-1,3-diene;6-(9-dibenzofuran-4-ylcarbazol-3-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene.

Molecular Properties

• Compound Name: buta-1,3-diene;6-(9-dibenzofuran-4-ylcarbazol-3-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
• PubChem CID: 144670218
• Molecular Formula: C58H37N3O2
• Molecular Weight: 807.95 g/mol
• Exact Mass: 807.29
• IUPAC Name: buta-1,3-diene;6-(9-dibenzofuran-4-ylcarbazol-3-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
• SMILES: C=CC=C.c1ccc(-n2c3ccccc3c3c4oc5c(ccc6c5c5ccccc5n6-c5ccc6c(c5)c5ccccc5n6-c5cccc6c5oc5ccccc56)c4ccc32)cc1
• InChI: InChI=1S/C54H31N3O2.C4H6/c1-2-13-32(14-3-1)55-43-21-9-5-17-39(43)50-46(55)29-26-37-38-27-30-47-51(54(38)59-53(37)50)40-18-6-10-22-44(40)56(47)33-25-28-45-41(31-33)34-15-4-8-20-42(34)57(45)48-23-12-19-36-35-16-7-11-24-49(35)58-52(36)48;1-3-4-2/h1-31H;3-4H,1-2H2
• InChIKey: OWKWAFSPWSFPIK-UHFFFAOYSA-N
• XLogP: 16.14
• TPSA: 41.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.95
LogP ≤ 5	16.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;6-(9-dibenzofuran-4-ylcarbazol-3-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?

The IUPAC name of buta-1,3-diene;6-(9-dibenzofuran-4-ylcarbazol-3-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene (CID 144670218) is buta-1,3-diene;6-(9-dibenzofuran-4-ylcarbazol-3-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene.

What is the SMILES notation for buta-1,3-diene;6-(9-dibenzofuran-4-ylcarbazol-3-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?

The canonical SMILES for buta-1,3-diene;6-(9-dibenzofuran-4-ylcarbazol-3-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene is C=CC=C.c1ccc(-n2c3ccccc3c3c4oc5c(ccc6c5c5ccccc5n6-c5ccc6c(c5)c5ccccc5n6-c5cccc6c5oc5ccccc56)c4ccc32)cc1.

What is the InChIKey of buta-1,3-diene;6-(9-dibenzofuran-4-ylcarbazol-3-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?

The InChIKey is OWKWAFSPWSFPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N3O2.C4H6/c1-2-13-32(14-3-1)55-43-21-9-5-17-39(43)50-46(55)29-26-37-38-27-30-47-51(54(38)59-53(37)50)40-18-6-10-22-44(40)56(47)33-25-28-45-41(31-33)34-15-4-8-20-42(34)57(45)48-23-12-19-36-35-16-7-11-24-49(35)58-52(36)48;1-3-4-2/h1-31H;3-4H,1-2H2.

What are the key properties of buta-1,3-diene;6-(9-dibenzofuran-4-ylcarbazol-3-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?

buta-1,3-diene;6-(9-dibenzofuran-4-ylcarbazol-3-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene has a molecular weight of 807.95 g/mol, XLogP of 16.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for buta-1,3-diene;6-(9-dibenzofuran-4-ylcarbazol-3-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene is sourced from PubChem (CID 144670218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).