3-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran

C45H30O — CID 122426487

IUPAC3-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
SMILESCC1(C)c2ccccc2-c2cc(-c3c4ccccc4c(-c4ccc5c(c4)oc4cc6ccccc6cc45)c4ccccc34)ccc21
InChIInChI=1S/C45H30O/c1-45(2)39-18-10-9-13-31(39)37-24-29(20-22-40(37)45)43-33-14-5-7-16-35(33)44(36-17-8-6-15-34(36)43)30-19-21-32-38-23-27-11-3-4-12-28(27)25-42(38)46-41(32)26-30/h3-26H,1-2H3
InChIKeyKYTXRFCFZNPHOO-UHFFFAOYSA-N
MW586.73 g/mol
LogP12.69
Rot. Bonds2

About 3-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran

3-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (PubChem CID 122426487) has the molecular formula C45H30O and a molecular weight of 586.73 g/mol. Its IUPAC name is 3-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name3-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
PubChem CID122426487
Molecular FormulaC45H30O
Molecular Weight586.73 g/mol
Exact Mass586.23
IUPAC Name3-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
SMILESCC1(C)c2ccccc2-c2cc(-c3c4ccccc4c(-c4ccc5c(c4)oc4cc6ccccc6cc45)c4ccccc34)ccc21
InChIInChI=1S/C45H30O/c1-45(2)39-18-10-9-13-31(39)37-24-29(20-22-40(37)45)43-33-14-5-7-16-35(33)44(36-17-8-6-15-34(36)43)30-19-21-32-38-23-27-11-3-4-12-28(27)25-42(38)46-41(32)26-30/h3-26H,1-2H3
InChIKeyKYTXRFCFZNPHOO-UHFFFAOYSA-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 ≤ 500586.73
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

18-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-9,22-dioxahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 163952762
7-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-3,3-dimethyl-16-oxahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17,19,21-undecaene
CID 163540589
2-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]dibenzofuran
CID 59195828
5-[4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]phenyl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene
CID 130188826
22,22-dimethyl-18-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10-oxahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene
CID 130211952
9,19-bis(9,9-dimethylfluoren-3-yl)-12,12-dimethyl-16-oxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
CID 146228022
16,16-dimethyl-20-[3-(10-phenylanthracen-9-yl)phenyl]-10-oxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17(22),18,20,23-undecaene
CID 130211904
3-[10-(9,9,14,14-tetramethyl-6-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaenyl)anthracen-9-yl]dibenzofuran
CID 122426220
2-(9,9-dimethylfluoren-2-yl)-4-naphthalen-2-yl-6-naphtho[2,3-b][1]benzofuran-3-yl-1,3,5-triazine
CID 163592241
19-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-12,16-dioxahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
CID 130190367
7-(9,9-dimethylfluoren-3-yl)-1-(10-phenylanthracen-9-yl)dibenzofuran
CID 170249943
2-(10-dibenzofuran-2-yl-2-phenylanthracen-9-yl)-11,11-dimethylfluoreno[3,2-b][1]benzofuran
CID 163945775

Frequently Asked Questions

What is the IUPAC name of 3-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?
The IUPAC name of 3-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (CID 122426487) is 3-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 3-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?
The canonical SMILES for 3-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is CC1(C)c2ccccc2-c2cc(-c3c4ccccc4c(-c4ccc5c(c4)oc4cc6ccccc6cc45)c4ccccc34)ccc21.
What is the InChIKey of 3-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?
The InChIKey is KYTXRFCFZNPHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30O/c1-45(2)39-18-10-9-13-31(39)37-24-29(20-22-40(37)45)43-33-14-5-7-16-35(33)44(36-17-8-6-15-34(36)43)30-19-21-32-38-23-27-11-3-4-12-28(27)25-42(38)46-41(32)26-30/h3-26H,1-2H3.
What are the key properties of 3-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?
3-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran has a molecular weight of 586.73 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 3-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 122426487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).