4-chloro-2-(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran

C36H27ClO — CID 155005088

IUPAC4-chloro-2-(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(Cl)c4c(c3)oc3c5c(ccc34)C(C)(C)c3ccccc3-5)cc21
InChIInChI=1S/C36H27ClO/c1-35(2)27-12-8-6-10-24(27)32-28(35)16-15-25-33-30(37)18-21(19-31(33)38-34(25)32)20-13-14-23-22-9-5-7-11-26(22)36(3,4)29(23)17-20/h5-19H,1-4H3
InChIKeyNQADANPGODGXMQ-UHFFFAOYSA-N
MW511.06 g/mol
LogP10.52
Rot. Bonds1

About 4-chloro-2-(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran

4-chloro-2-(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran (PubChem CID 155005088) has the molecular formula C36H27ClO and a molecular weight of 511.06 g/mol. Its IUPAC name is 4-chloro-2-(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran.

Molecular Properties

Compound Name4-chloro-2-(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran
PubChem CID155005088
Molecular FormulaC36H27ClO
Molecular Weight511.06 g/mol
Exact Mass510.18
IUPAC Name4-chloro-2-(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(Cl)c4c(c3)oc3c5c(ccc34)C(C)(C)c3ccccc3-5)cc21
InChIInChI=1S/C36H27ClO/c1-35(2)27-12-8-6-10-24(27)32-28(35)16-15-25-33-30(37)18-21(19-31(33)38-34(25)32)20-13-14-23-22-9-5-7-11-26(22)36(3,4)29(23)17-20/h5-19H,1-4H3
InChIKeyNQADANPGODGXMQ-UHFFFAOYSA-N
XLogP10.52
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.06
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-chloro-5-(9,9-dimethylfluoren-2-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 170536167
15-chloro-9,9-dimethyl-24-oxahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 155005086
6-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,18-dioxahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene
CID 130213656
6,21-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-3,24-dioxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 59182458
9-[9-benzyl-6-(9,9-dimethylfluoren-2-yl)-9H-fluoren-2-yl]-7,7-dimethylfluoreno[4,3-b][1]benzofuran
CID 144578369
7,7-dimethyl-9-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[4,3-b][1]benzofuran
CID 122415883
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
3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)-6-(9,9-dimethylfluoren-2-yl)-9-phenylcarbazole
CID 118099158
2,7-bis[3,5-bis[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9,9-dimethylfluorene
CID 58881238
2-[3,5-bis[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 101336380
4-methoxy-7,7-dimethylfluoreno[4,3-b][1]benzofuran
CID 169035230
1-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]dibenzofuran
CID 59196193

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran?
The IUPAC name of 4-chloro-2-(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran (CID 155005088) is 4-chloro-2-(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran.
What is the SMILES notation for 4-chloro-2-(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran?
The canonical SMILES for 4-chloro-2-(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran is CC1(C)c2ccccc2-c2ccc(-c3cc(Cl)c4c(c3)oc3c5c(ccc34)C(C)(C)c3ccccc3-5)cc21.
What is the InChIKey of 4-chloro-2-(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran?
The InChIKey is NQADANPGODGXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27ClO/c1-35(2)27-12-8-6-10-24(27)32-28(35)16-15-25-33-30(37)18-21(19-31(33)38-34(25)32)20-13-14-23-22-9-5-7-11-26(22)36(3,4)29(23)17-20/h5-19H,1-4H3.
What are the key properties of 4-chloro-2-(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran?
4-chloro-2-(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran has a molecular weight of 511.06 g/mol, XLogP of 10.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran is sourced from PubChem (CID 155005088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).