3-(10-naphtho[2,1-b][1]benzofuran-10-ylanthracen-9-yl)-9-phenyl-4a,9a-dihydrocarbazole

C48H31NO — CID 171405969

IUPAC3-(10-naphtho[2,1-b][1]benzofuran-10-ylanthracen-9-yl)-9-phenyl-4a,9a-dihydrocarbazole
SMILESC1=CC2C(C=C1c1c3ccccc3c(-c3ccc4oc5ccc6ccccc6c5c4c3)c3ccccc13)c1ccccc1N2c1ccccc1
InChIInChI=1S/C48H31NO/c1-2-13-33(14-3-1)49-42-21-11-10-16-35(42)40-28-31(22-25-43(40)49)46-36-17-6-8-19-38(36)47(39-20-9-7-18-37(39)46)32-24-26-44-41(29-32)48-34-15-5-4-12-30(34)23-27-45(48)50-44/h1-29,40,43H
InChIKeyDUEWBZCHTSAJOX-UHFFFAOYSA-N
MW637.78 g/mol
LogP12.97
Rot. Bonds3

About 3-(10-naphtho[2,1-b][1]benzofuran-10-ylanthracen-9-yl)-9-phenyl-4a,9a-dihydrocarbazole

3-(10-naphtho[2,1-b][1]benzofuran-10-ylanthracen-9-yl)-9-phenyl-4a,9a-dihydrocarbazole (PubChem CID 171405969) has the molecular formula C48H31NO and a molecular weight of 637.78 g/mol. Its IUPAC name is 3-(10-naphtho[2,1-b][1]benzofuran-10-ylanthracen-9-yl)-9-phenyl-4a,9a-dihydrocarbazole.

Molecular Properties

Compound Name3-(10-naphtho[2,1-b][1]benzofuran-10-ylanthracen-9-yl)-9-phenyl-4a,9a-dihydrocarbazole
PubChem CID171405969
Molecular FormulaC48H31NO
Molecular Weight637.78 g/mol
Exact Mass637.24
IUPAC Name3-(10-naphtho[2,1-b][1]benzofuran-10-ylanthracen-9-yl)-9-phenyl-4a,9a-dihydrocarbazole
SMILESC1=CC2C(C=C1c1c3ccccc3c(-c3ccc4oc5ccc6ccccc6c5c4c3)c3ccccc13)c1ccccc1N2c1ccccc1
InChIInChI=1S/C48H31NO/c1-2-13-33(14-3-1)49-42-21-11-10-16-35(42)40-28-31(22-25-43(40)49)46-36-17-6-8-19-38(36)47(39-20-9-7-18-37(39)46)32-24-26-44-41(29-32)48-34-15-5-4-12-30(34)23-27-45(48)50-44/h1-29,40,43H
InChIKeyDUEWBZCHTSAJOX-UHFFFAOYSA-N
XLogP12.97
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-phenyl-3-[16-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl]carbazole
CID 144670243
3-dibenzofuran-4-yl-9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4a,9a-dihydrocarbazole
CID 170137084
10-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 154595990
5,9-diphenyl-3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazole
CID 174252041
2-[4-[8-(4-methylphenyl)dibenzofuran-4-yl]phenyl]-9-phenyl-4a,9a-dihydrocarbazole
CID 145318401
5-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 146339498
9-phenyl-3-[9-phenyl-6-(9-phenylcarbazol-3-yl)-4a,9a-dihydrocarbazol-3-yl]carbazole
CID 121475725
3-[4-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
CID 139456140
10-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 88568907
9-dibenzofuran-2-yl-2-[9-dibenzofuran-2-yl-6-(2,4,6-trimethylphenyl)-4b,8a-dihydrocarbazol-2-yl]-6-(2,4,6-trimethylphenyl)carbazole
CID 88887738
2-methyl-6-naphtho[2,1-b][1]benzofuran-10-yl-9-phenylcarbazole
CID 145358192
10-(2-naphthalen-1-yl-10-phenylanthracen-9-yl)naphtho[2,1-b][1]benzofuran
CID 166587818

Frequently Asked Questions

What is the IUPAC name of 3-(10-naphtho[2,1-b][1]benzofuran-10-ylanthracen-9-yl)-9-phenyl-4a,9a-dihydrocarbazole?
The IUPAC name of 3-(10-naphtho[2,1-b][1]benzofuran-10-ylanthracen-9-yl)-9-phenyl-4a,9a-dihydrocarbazole (CID 171405969) is 3-(10-naphtho[2,1-b][1]benzofuran-10-ylanthracen-9-yl)-9-phenyl-4a,9a-dihydrocarbazole.
What is the SMILES notation for 3-(10-naphtho[2,1-b][1]benzofuran-10-ylanthracen-9-yl)-9-phenyl-4a,9a-dihydrocarbazole?
The canonical SMILES for 3-(10-naphtho[2,1-b][1]benzofuran-10-ylanthracen-9-yl)-9-phenyl-4a,9a-dihydrocarbazole is C1=CC2C(C=C1c1c3ccccc3c(-c3ccc4oc5ccc6ccccc6c5c4c3)c3ccccc13)c1ccccc1N2c1ccccc1.
What is the InChIKey of 3-(10-naphtho[2,1-b][1]benzofuran-10-ylanthracen-9-yl)-9-phenyl-4a,9a-dihydrocarbazole?
The InChIKey is DUEWBZCHTSAJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NO/c1-2-13-33(14-3-1)49-42-21-11-10-16-35(42)40-28-31(22-25-43(40)49)46-36-17-6-8-19-38(36)47(39-20-9-7-18-37(39)46)32-24-26-44-41(29-32)48-34-15-5-4-12-30(34)23-27-45(48)50-44/h1-29,40,43H.
What are the key properties of 3-(10-naphtho[2,1-b][1]benzofuran-10-ylanthracen-9-yl)-9-phenyl-4a,9a-dihydrocarbazole?
3-(10-naphtho[2,1-b][1]benzofuran-10-ylanthracen-9-yl)-9-phenyl-4a,9a-dihydrocarbazole has a molecular weight of 637.78 g/mol, XLogP of 12.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10-naphtho[2,1-b][1]benzofuran-10-ylanthracen-9-yl)-9-phenyl-4a,9a-dihydrocarbazole is sourced from PubChem (CID 171405969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).