4-methyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]-5-propan-2-ylpyridine

C37H41NO — CID 121342831

IUPAC4-methyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]-5-propan-2-ylpyridine
SMILESCc1cc(-c2c(C)ccc3c2oc2cc4c(cc23)C(CC(C)C)(CC(C)C)c2ccccc2-4)ncc1C(C)C
InChIInChI=1S/C37H41NO/c1-21(2)18-37(19-22(3)4)31-12-10-9-11-26(31)28-17-34-29(16-32(28)37)27-14-13-24(7)35(36(27)39-34)33-15-25(8)30(20-38-33)23(5)6/h9-17,20-23H,18-19H2,1-8H3
InChIKeyWTUDIEOBRMBATC-UHFFFAOYSA-N
MW515.74 g/mol
LogP10.75
Rot. Bonds6

About 4-methyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]-5-propan-2-ylpyridine

4-methyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]-5-propan-2-ylpyridine (PubChem CID 121342831) has the molecular formula C37H41NO and a molecular weight of 515.74 g/mol. Its IUPAC name is 4-methyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]-5-propan-2-ylpyridine.

Molecular Properties

Compound Name4-methyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]-5-propan-2-ylpyridine
PubChem CID121342831
Molecular FormulaC37H41NO
Molecular Weight515.74 g/mol
Exact Mass515.32
IUPAC Name4-methyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]-5-propan-2-ylpyridine
SMILESCc1cc(-c2c(C)ccc3c2oc2cc4c(cc23)C(CC(C)C)(CC(C)C)c2ccccc2-4)ncc1C(C)C
InChIInChI=1S/C37H41NO/c1-21(2)18-37(19-22(3)4)31-12-10-9-11-26(31)28-17-34-29(16-32(28)37)27-14-13-24(7)35(36(27)39-34)33-15-25(8)30(20-38-33)23(5)6/h9-17,20-23H,18-19H2,1-8H3
InChIKeyWTUDIEOBRMBATC-UHFFFAOYSA-N
XLogP10.75
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.74
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,5-dimethyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]pyridine
CID 121342970
4-methyl-2-[2-methyl-7,7-bis(2-methylpropyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-propan-2-ylpyridine
CID 121342810
1,4-dimethyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]pyridin-1-ium
CID 155648722
4-methyl-5-propan-2-yl-2-(3,12,12-trimethylfluoreno[2,1-b][1]benzofuran-4-yl)pyridine
CID 121343005
7,14,14-trimethyl-8-(4-methyl-5-propan-2-yl-2-pyridinyl)-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene
CID 121343099
2-[9-methyl-12,12-bis(2-methylpropyl)fluoreno[1,2-b][1]benzofuran-10-yl]pyridine
CID 121343152
2-(7,7-diethyl-3-methylfluoreno[2,3-b][1]benzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium;1-methyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]-4-propan-2-ylpyridin-1-ium;1-methyl-2-(3'-methylspiro[cyclopentane-1,11'-fluoreno[3,2-b][1]benzofuran]-4'-yl)-4-propan-2-ylpyridin-1-ium;1-methyl-4-propan-2-yl-2-(3,7,7-trimethylfluoreno[2,3-b][1]benzofuran-4-yl)pyridin-1-ium
CID 159393061
7-methyl-14,14-bis(2-methylpropyl)-8-pyridin-2-yl-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene
CID 121342998
1,4-dimethyl-2-[2-methyl-7,7-bis(2-methylpropyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-propan-2-ylpyridin-1-ium
CID 155648913
2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium;1-methyl-2-[3-methyl-7,7-bis(2-methylpropyl)fluoreno[2,3-b][1]benzofuran-4-yl]pyridin-1-ium;1-methyl-2-[3-methyl-7,7-di(propan-2-yl)fluoreno[2,3-b][1]benzofuran-4-yl]pyridin-1-ium;1-methyl-2-(3'-methylspiro[cyclopentane-1,7'-fluoreno[2,3-b][1]benzofuran]-4'-yl)pyridin-1-ium
CID 161220498
methane;1,4,5-trimethyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]pyridin-1-ium;1,4,5-trimethyl-2-[9-methyl-12,12-bis(2-methylpropyl)fluoreno[1,2-b][1]benzofuran-10-yl]pyridin-1-ium;1,4,5-trimethyl-2-(9'-methylspiro[cyclopentane-1,12'-fluoreno[1,2-b][1]benzofuran]-10'-yl)pyridin-1-ium;1,4,5-trimethyl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium;1,4,5-trimethyl-2-(9,12,12-trimethylfluoreno[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
CID 160590148
10,10,17-trimethyl-16-(5-methyl-2-pyridinyl)-14-oxa-8-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene
CID 121342851

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]-5-propan-2-ylpyridine?
The IUPAC name of 4-methyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]-5-propan-2-ylpyridine (CID 121342831) is 4-methyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]-5-propan-2-ylpyridine.
What is the SMILES notation for 4-methyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]-5-propan-2-ylpyridine?
The canonical SMILES for 4-methyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]-5-propan-2-ylpyridine is Cc1cc(-c2c(C)ccc3c2oc2cc4c(cc23)C(CC(C)C)(CC(C)C)c2ccccc2-4)ncc1C(C)C.
What is the InChIKey of 4-methyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]-5-propan-2-ylpyridine?
The InChIKey is WTUDIEOBRMBATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41NO/c1-21(2)18-37(19-22(3)4)31-12-10-9-11-26(31)28-17-34-29(16-32(28)37)27-14-13-24(7)35(36(27)39-34)33-15-25(8)30(20-38-33)23(5)6/h9-17,20-23H,18-19H2,1-8H3.
What are the key properties of 4-methyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]-5-propan-2-ylpyridine?
4-methyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]-5-propan-2-ylpyridine has a molecular weight of 515.74 g/mol, XLogP of 10.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]-5-propan-2-ylpyridine is sourced from PubChem (CID 121342831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).