3-phenyl-29-[4-(2-phenylquinazolin-4-yl)dibenzofuran-2-yl]-3,17,29-triazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene

C58H33N5O — CID 130382016

IUPAC3-phenyl-29-[4-(2-phenylquinazolin-4-yl)dibenzofuran-2-yl]-3,17,29-triazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene
SMILESc1ccc(-c2nc(-c3cc(-n4c5cc6c7ccccc7[nH]c6c6ccc7cc8c9ccccc9n(-c9ccccc9)c8c4c7c65)cc4c3oc3ccccc34)c3ccccc3n2)cc1
InChIInChI=1S/C58H33N5O/c1-3-15-33(16-4-1)58-60-47-24-12-8-22-40(47)53(61-58)45-31-36(30-44-39-21-10-14-26-50(39)64-57(44)45)63-49-32-42-37-19-7-11-23-46(37)59-54(42)41-28-27-34-29-43-38-20-9-13-25-48(38)62(35-17-5-2-6-18-35)55(43)56(63)51(34)52(41)49/h1-32,59H
InChIKeyLEZVXERTYCIDDH-UHFFFAOYSA-N
MW815.94 g/mol
LogP15.28
Rot. Bonds4

About 3-phenyl-29-[4-(2-phenylquinazolin-4-yl)dibenzofuran-2-yl]-3,17,29-triazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene

3-phenyl-29-[4-(2-phenylquinazolin-4-yl)dibenzofuran-2-yl]-3,17,29-triazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene (PubChem CID 130382016) has the molecular formula C58H33N5O and a molecular weight of 815.94 g/mol. Its IUPAC name is 3-phenyl-29-[4-(2-phenylquinazolin-4-yl)dibenzofuran-2-yl]-3,17,29-triazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene.

Molecular Properties

Compound Name3-phenyl-29-[4-(2-phenylquinazolin-4-yl)dibenzofuran-2-yl]-3,17,29-triazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene
PubChem CID130382016
Molecular FormulaC58H33N5O
Molecular Weight815.94 g/mol
Exact Mass815.27
IUPAC Name3-phenyl-29-[4-(2-phenylquinazolin-4-yl)dibenzofuran-2-yl]-3,17,29-triazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene
SMILESc1ccc(-c2nc(-c3cc(-n4c5cc6c7ccccc7[nH]c6c6ccc7cc8c9ccccc9n(-c9ccccc9)c8c4c7c65)cc4c3oc3ccccc34)c3ccccc3n2)cc1
InChIInChI=1S/C58H33N5O/c1-3-15-33(16-4-1)58-60-47-24-12-8-22-40(47)53(61-58)45-31-36(30-44-39-21-10-14-26-50(39)64-57(44)45)63-49-32-42-37-19-7-11-23-46(37)59-54(42)41-28-27-34-29-43-38-20-9-13-25-48(38)62(35-17-5-2-6-18-35)55(43)56(63)51(34)52(41)49/h1-32,59H
InChIKeyLEZVXERTYCIDDH-UHFFFAOYSA-N
XLogP15.28
TPSA64.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.94
LogP ≤ 515.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-phenyl-29-[4-(2-phenylquinazolin-4-yl)dibenzofuran-2-yl]-3,17,29-triazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-29-[4-(2-phenylquinazolin-4-yl)dibenzofuran-2-yl]-3,17,29-triazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene?
The IUPAC name of 3-phenyl-29-[4-(2-phenylquinazolin-4-yl)dibenzofuran-2-yl]-3,17,29-triazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene (CID 130382016) is 3-phenyl-29-[4-(2-phenylquinazolin-4-yl)dibenzofuran-2-yl]-3,17,29-triazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene.
What is the SMILES notation for 3-phenyl-29-[4-(2-phenylquinazolin-4-yl)dibenzofuran-2-yl]-3,17,29-triazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene?
The canonical SMILES for 3-phenyl-29-[4-(2-phenylquinazolin-4-yl)dibenzofuran-2-yl]-3,17,29-triazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene is c1ccc(-c2nc(-c3cc(-n4c5cc6c7ccccc7[nH]c6c6ccc7cc8c9ccccc9n(-c9ccccc9)c8c4c7c65)cc4c3oc3ccccc34)c3ccccc3n2)cc1.
What is the InChIKey of 3-phenyl-29-[4-(2-phenylquinazolin-4-yl)dibenzofuran-2-yl]-3,17,29-triazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene?
The InChIKey is LEZVXERTYCIDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H33N5O/c1-3-15-33(16-4-1)58-60-47-24-12-8-22-40(47)53(61-58)45-31-36(30-44-39-21-10-14-26-50(39)64-57(44)45)63-49-32-42-37-19-7-11-23-46(37)59-54(42)41-28-27-34-29-43-38-20-9-13-25-48(38)62(35-17-5-2-6-18-35)55(43)56(63)51(34)52(41)49/h1-32,59H.
What are the key properties of 3-phenyl-29-[4-(2-phenylquinazolin-4-yl)dibenzofuran-2-yl]-3,17,29-triazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene?
3-phenyl-29-[4-(2-phenylquinazolin-4-yl)dibenzofuran-2-yl]-3,17,29-triazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene has a molecular weight of 815.94 g/mol, XLogP of 15.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-29-[4-(2-phenylquinazolin-4-yl)dibenzofuran-2-yl]-3,17,29-triazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene is sourced from PubChem (CID 130382016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).