7-[10-(9-phenyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)anthracen-9-yl]-[1]benzofuro[3,2-g]quinoline

C47H34N2O — CID 121340875

IUPAC7-[10-(9-phenyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)anthracen-9-yl]-[1]benzofuro[3,2-g]quinoline
SMILESc1ccc(N2c3ccc(-c4c5ccccc5c(-c5ccc6oc7cc8ncccc8cc7c6c5)c5ccccc45)cc3C3CCCCC32)cc1
InChIInChI=1S/C47H34N2O/c1-2-12-32(13-3-1)49-42-19-9-8-14-33(42)38-26-30(20-22-43(38)49)46-34-15-4-6-17-36(34)47(37-18-7-5-16-35(37)46)31-21-23-44-39(27-31)40-25-29-11-10-24-48-41(29)28-45(40)50-44/h1-7,10-13,15-18,20-28,33,42H,8-9,14,19H2
InChIKeyBCAAFJAFKAXQOD-UHFFFAOYSA-N
MW642.80 g/mol
LogP12.95
Rot. Bonds3

About 7-[10-(9-phenyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)anthracen-9-yl]-[1]benzofuro[3,2-g]quinoline

7-[10-(9-phenyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)anthracen-9-yl]-[1]benzofuro[3,2-g]quinoline (PubChem CID 121340875) has the molecular formula C47H34N2O and a molecular weight of 642.80 g/mol. Its IUPAC name is 7-[10-(9-phenyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)anthracen-9-yl]-[1]benzofuro[3,2-g]quinoline.

Molecular Properties

Compound Name7-[10-(9-phenyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)anthracen-9-yl]-[1]benzofuro[3,2-g]quinoline
PubChem CID121340875
Molecular FormulaC47H34N2O
Molecular Weight642.80 g/mol
Exact Mass642.27
IUPAC Name7-[10-(9-phenyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)anthracen-9-yl]-[1]benzofuro[3,2-g]quinoline
SMILESc1ccc(N2c3ccc(-c4c5ccccc5c(-c5ccc6oc7cc8ncccc8cc7c6c5)c5ccccc45)cc3C3CCCCC32)cc1
InChIInChI=1S/C47H34N2O/c1-2-12-32(13-3-1)49-42-19-9-8-14-33(42)38-26-30(20-22-43(38)49)46-34-15-4-6-17-36(34)47(37-18-7-5-16-35(37)46)31-21-23-44-39(27-31)40-25-29-11-10-24-48-41(29)28-45(40)50-44/h1-7,10-13,15-18,20-28,33,42H,8-9,14,19H2
InChIKeyBCAAFJAFKAXQOD-UHFFFAOYSA-N
XLogP12.95
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[9-([1]benzofuro[3,2-d]pyrimidin-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl]phenyl]-N-phenyldibenzofuran-2-amine;bis(4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine)
CID 161332520
CID 165025337
CID 165025337
2-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 90433458
7-(10-quinolin-7-ylanthracen-9-yl)quinoline
CID 167164576
5-dibenzofuran-2-yl-10-phenylbenzo[g]quinoline
CID 59183832
2-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran
CID 90433351
2-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,10-phenanthroline
CID 118503436
7-(10-dibenzofuran-2-ylanthracen-9-yl)-3,24-dioxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14,16,18,20,22-undecaene
CID 130190316
2-(3,10-diphenylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 118402744
2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)-4,6-diphenylpyrimidine
CID 118503439
2-[4-[9,10-bis(naphtho[2,3-b][1]benzofuran-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole
CID 118503477
4-[4-[2-(9-phenyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indol-6-yl)-[1]benzofuro[3,2-b]carbazol-11-yl]phenyl]benzene-1,2-dicarbonitrile
CID 135257520

Frequently Asked Questions

What is the IUPAC name of 7-[10-(9-phenyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)anthracen-9-yl]-[1]benzofuro[3,2-g]quinoline?
The IUPAC name of 7-[10-(9-phenyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)anthracen-9-yl]-[1]benzofuro[3,2-g]quinoline (CID 121340875) is 7-[10-(9-phenyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)anthracen-9-yl]-[1]benzofuro[3,2-g]quinoline.
What is the SMILES notation for 7-[10-(9-phenyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)anthracen-9-yl]-[1]benzofuro[3,2-g]quinoline?
The canonical SMILES for 7-[10-(9-phenyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)anthracen-9-yl]-[1]benzofuro[3,2-g]quinoline is c1ccc(N2c3ccc(-c4c5ccccc5c(-c5ccc6oc7cc8ncccc8cc7c6c5)c5ccccc45)cc3C3CCCCC32)cc1.
What is the InChIKey of 7-[10-(9-phenyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)anthracen-9-yl]-[1]benzofuro[3,2-g]quinoline?
The InChIKey is BCAAFJAFKAXQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34N2O/c1-2-12-32(13-3-1)49-42-19-9-8-14-33(42)38-26-30(20-22-43(38)49)46-34-15-4-6-17-36(34)47(37-18-7-5-16-35(37)46)31-21-23-44-39(27-31)40-25-29-11-10-24-48-41(29)28-45(40)50-44/h1-7,10-13,15-18,20-28,33,42H,8-9,14,19H2.
What are the key properties of 7-[10-(9-phenyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)anthracen-9-yl]-[1]benzofuro[3,2-g]quinoline?
7-[10-(9-phenyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)anthracen-9-yl]-[1]benzofuro[3,2-g]quinoline has a molecular weight of 642.80 g/mol, XLogP of 12.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[10-(9-phenyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)anthracen-9-yl]-[1]benzofuro[3,2-g]quinoline is sourced from PubChem (CID 121340875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).