10,10-dimethyl-18-(3-methyl-2-prop-1-enyl-1-benzofuran-7-yl)-22-(4-phenylquinazolin-2-yl)-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene

C49H37N3O — CID 123309833

IUPAC10,10-dimethyl-18-(3-methyl-2-prop-1-enyl-1-benzofuran-7-yl)-22-(4-phenylquinazolin-2-yl)-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene
SMILESCC=Cc1oc2c(-c3ccc4c(c3)C=Cc3cc5c(cc3N4c3nc(-c4ccccc4)c4ccccc4n3)-c3ccccc3C5(C)C)cccc2c1C
InChIInChI=1S/C49H37N3O/c1-5-14-45-30(2)35-19-13-20-36(47(35)53-45)32-25-26-43-33(27-32)23-24-34-28-41-39(37-17-9-11-21-40(37)49(41,3)4)29-44(34)52(43)48-50-42-22-12-10-18-38(42)46(51-48)31-15-7-6-8-16-31/h5-29H,1-4H3
InChIKeyJLALTNKXOYXXMX-UHFFFAOYSA-N
MW683.86 g/mol
LogP13.31
Rot. Bonds4

About 10,10-dimethyl-18-(3-methyl-2-prop-1-enyl-1-benzofuran-7-yl)-22-(4-phenylquinazolin-2-yl)-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene

10,10-dimethyl-18-(3-methyl-2-prop-1-enyl-1-benzofuran-7-yl)-22-(4-phenylquinazolin-2-yl)-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene (PubChem CID 123309833) has the molecular formula C49H37N3O and a molecular weight of 683.86 g/mol. Its IUPAC name is 10,10-dimethyl-18-(3-methyl-2-prop-1-enyl-1-benzofuran-7-yl)-22-(4-phenylquinazolin-2-yl)-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene.

Molecular Properties

Compound Name10,10-dimethyl-18-(3-methyl-2-prop-1-enyl-1-benzofuran-7-yl)-22-(4-phenylquinazolin-2-yl)-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene
PubChem CID123309833
Molecular FormulaC49H37N3O
Molecular Weight683.86 g/mol
Exact Mass683.29
IUPAC Name10,10-dimethyl-18-(3-methyl-2-prop-1-enyl-1-benzofuran-7-yl)-22-(4-phenylquinazolin-2-yl)-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene
SMILESCC=Cc1oc2c(-c3ccc4c(c3)C=Cc3cc5c(cc3N4c3nc(-c4ccccc4)c4ccccc4n3)-c3ccccc3C5(C)C)cccc2c1C
InChIInChI=1S/C49H37N3O/c1-5-14-45-30(2)35-19-13-20-36(47(35)53-45)32-25-26-43-33(27-32)23-24-34-28-41-39(37-17-9-11-21-40(37)49(41,3)4)29-44(34)52(43)48-50-42-22-12-10-18-38(42)46(51-48)31-15-7-6-8-16-31/h5-29H,1-4H3
InChIKeyJLALTNKXOYXXMX-UHFFFAOYSA-N
XLogP13.31
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.86
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10,10-dimethyl-18-(3-methyl-2-prop-1-enyl-1-benzofuran-7-yl)-22-(4-phenylquinazolin-2-yl)-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene with MolForge

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Related Compounds

10,10-dimethyl-22-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-18-(9-phenylcarbazol-3-yl)-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene
CID 118362782
19-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 142568396
2-[3-[6-(9,9-dimethylfluoren-3-yl)dibenzofuran-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 121244824
16,16-dimethyl-10-(4-phenylquinazolin-2-yl)-10-azahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,19,21,23-undecaene
CID 122464915
3-(9,9-dimethylfluoren-3-yl)-9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazole
CID 142356903
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenylquinazolin-2-yl)carbazole
CID 129312343
[11,11-dimethyl-5-[4-(4-phenylphenyl)quinazolin-2-yl]indeno[1,2-b]carbazol-2-yl]boronic acid
CID 67701227
7,7-dimethyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-5-(4-phenylquinazolin-2-yl)indeno[2,1-b]carbazole
CID 118517262
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[3-[6-(4-phenylphenyl)dibenzofuran-4-yl]phenyl]-1,3,5-triazine
CID 118651128
2-[4-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-4-yl)phenyl]-3-phenylimidazo[1,2-a]pyridine
CID 166591220
21-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10,14,14-tetramethyl-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 67472159
2-[6-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 166953318

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-18-(3-methyl-2-prop-1-enyl-1-benzofuran-7-yl)-22-(4-phenylquinazolin-2-yl)-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene?
The IUPAC name of 10,10-dimethyl-18-(3-methyl-2-prop-1-enyl-1-benzofuran-7-yl)-22-(4-phenylquinazolin-2-yl)-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene (CID 123309833) is 10,10-dimethyl-18-(3-methyl-2-prop-1-enyl-1-benzofuran-7-yl)-22-(4-phenylquinazolin-2-yl)-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene.
What is the SMILES notation for 10,10-dimethyl-18-(3-methyl-2-prop-1-enyl-1-benzofuran-7-yl)-22-(4-phenylquinazolin-2-yl)-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene?
The canonical SMILES for 10,10-dimethyl-18-(3-methyl-2-prop-1-enyl-1-benzofuran-7-yl)-22-(4-phenylquinazolin-2-yl)-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene is CC=Cc1oc2c(-c3ccc4c(c3)C=Cc3cc5c(cc3N4c3nc(-c4ccccc4)c4ccccc4n3)-c3ccccc3C5(C)C)cccc2c1C.
What is the InChIKey of 10,10-dimethyl-18-(3-methyl-2-prop-1-enyl-1-benzofuran-7-yl)-22-(4-phenylquinazolin-2-yl)-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene?
The InChIKey is JLALTNKXOYXXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37N3O/c1-5-14-45-30(2)35-19-13-20-36(47(35)53-45)32-25-26-43-33(27-32)23-24-34-28-41-39(37-17-9-11-21-40(37)49(41,3)4)29-44(34)52(43)48-50-42-22-12-10-18-38(42)46(51-48)31-15-7-6-8-16-31/h5-29H,1-4H3.
What are the key properties of 10,10-dimethyl-18-(3-methyl-2-prop-1-enyl-1-benzofuran-7-yl)-22-(4-phenylquinazolin-2-yl)-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene?
10,10-dimethyl-18-(3-methyl-2-prop-1-enyl-1-benzofuran-7-yl)-22-(4-phenylquinazolin-2-yl)-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene has a molecular weight of 683.86 g/mol, XLogP of 13.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-18-(3-methyl-2-prop-1-enyl-1-benzofuran-7-yl)-22-(4-phenylquinazolin-2-yl)-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene is sourced from PubChem (CID 123309833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).