7-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran

C45H30O — CID 153473412

IUPAC7-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c2c(-c3cccc4oc5c6ccccc6ccc5c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc4c3-c3ccccc3C4(C)C)c2c1[2H]
InChIInChI=1S/C45H30O/c1-45(2)37-22-10-9-19-33(37)42-34(20-11-23-38(42)45)40-29-15-5-7-17-31(29)41(32-18-8-6-16-30(32)40)35-21-12-24-39-43(35)36-26-25-27-13-3-4-14-28(27)44(36)46-39/h3-26H,1-2H3/i5D,6D,7D,8D,15D,16D,17D,18D
InChIKeySQRKPHAUAYJMAF-IQXBNGSTSA-N
MW594.78 g/mol
LogP12.69
Rot. Bonds2

About 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran

7-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 153473412) has the molecular formula C45H30O and a molecular weight of 594.78 g/mol. Its IUPAC name is 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

Compound Name7-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
PubChem CID153473412
Molecular FormulaC45H30O
Molecular Weight594.78 g/mol
Exact Mass594.28
IUPAC Name7-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c2c(-c3cccc4oc5c6ccccc6ccc5c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc4c3-c3ccccc3C4(C)C)c2c1[2H]
InChIInChI=1S/C45H30O/c1-45(2)37-22-10-9-19-33(37)42-34(20-11-23-38(42)45)40-29-15-5-7-17-31(29)41(32-18-8-6-16-30(32)40)35-21-12-24-39-43(35)36-26-25-27-13-3-4-14-28(27)44(36)46-39/h3-26H,1-2H3/i5D,6D,7D,8D,15D,16D,17D,18D
InChIKeySQRKPHAUAYJMAF-IQXBNGSTSA-N
XLogP12.69
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.78
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(9,9-dimethylfluoren-4-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 153474759
7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 166501557
7-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 153473719
7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran
CID 177072123
7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 153473853
7-[7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[1,2-b][1]benzofuran
CID 166501633
7-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170653986
N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-9,9-dimethyl-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)fluoren-2-amine
CID 167330314
7-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran
CID 166501700
14,14-dimethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 169035210
N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 170137694
1-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-4-yl)anthracen-9-yl]dibenzofuran
CID 157199976

Frequently Asked Questions

What is the IUPAC name of 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?
The IUPAC name of 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (CID 153473412) is 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.
What is the SMILES notation for 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?
The canonical SMILES for 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3cccc4oc5c6ccccc6ccc5c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc4c3-c3ccccc3C4(C)C)c2c1[2H].
What is the InChIKey of 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?
The InChIKey is SQRKPHAUAYJMAF-IQXBNGSTSA-N. The full InChI is InChI=1S/C45H30O/c1-45(2)37-22-10-9-19-33(37)42-34(20-11-23-38(42)45)40-29-15-5-7-17-31(29)41(32-18-8-6-16-30(32)40)35-21-12-24-39-43(35)36-26-25-27-13-3-4-14-28(27)44(36)46-39/h3-26H,1-2H3/i5D,6D,7D,8D,15D,16D,17D,18D.
What are the key properties of 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?
7-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran has a molecular weight of 594.78 g/mol, XLogP of 12.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 153473412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).