19-[5-(9,9-dimethylfluoren-2-yl)benzo[10]annulen-12-yl]-23,23-dimethyl-3-oxahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17(22),18,20-undecaene

C54H40O — CID 163592615

IUPAC19-[5-(9,9-dimethylfluoren-2-yl)benzo[10]annulen-12-yl]-23,23-dimethyl-3-oxahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17(22),18,20-undecaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccccccc(-c4ccc5c(c4)-c4ccc6ccc7c8ccccc8oc7c6c4C5(C)C)c4ccccc34)cc21
InChIInChI=1S/C54H40O/c1-53(2)46-21-13-11-19-40(46)41-27-25-35(32-48(41)53)37-16-8-6-5-7-15-36(38-17-9-10-18-39(37)38)34-26-30-47-45(31-34)43-28-23-33-24-29-44-42-20-12-14-22-49(42)55-52(44)50(33)51(43)54(47,3)4/h5-32H,1-4H3/b6-5-,7-5-,8-6-,15-7+,16-8+,36-15+,37-16+,38-36+,39-37+
InChIKeyDNDNGNDGTCXUND-XWSMEKQTSA-N
MW704.91 g/mol
LogP14.96
Rot. Bonds2

About 19-[5-(9,9-dimethylfluoren-2-yl)benzo[10]annulen-12-yl]-23,23-dimethyl-3-oxahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17(22),18,20-undecaene

19-[5-(9,9-dimethylfluoren-2-yl)benzo[10]annulen-12-yl]-23,23-dimethyl-3-oxahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17(22),18,20-undecaene (PubChem CID 163592615) has the molecular formula C54H40O and a molecular weight of 704.91 g/mol. Its IUPAC name is 19-[5-(9,9-dimethylfluoren-2-yl)benzo[10]annulen-12-yl]-23,23-dimethyl-3-oxahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17(22),18,20-undecaene.

Molecular Properties

Compound Name19-[5-(9,9-dimethylfluoren-2-yl)benzo[10]annulen-12-yl]-23,23-dimethyl-3-oxahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17(22),18,20-undecaene
PubChem CID163592615
Molecular FormulaC54H40O
Molecular Weight704.91 g/mol
Exact Mass704.31
IUPAC Name19-[5-(9,9-dimethylfluoren-2-yl)benzo[10]annulen-12-yl]-23,23-dimethyl-3-oxahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17(22),18,20-undecaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccccccc(-c4ccc5c(c4)-c4ccc6ccc7c8ccccc8oc7c6c4C5(C)C)c4ccccc34)cc21
InChIInChI=1S/C54H40O/c1-53(2)46-21-13-11-19-40(46)41-27-25-35(32-48(41)53)37-16-8-6-5-7-15-36(38-17-9-10-18-39(37)38)34-26-30-47-45(31-34)43-28-23-33-24-29-44-42-20-12-14-22-49(42)55-52(44)50(33)51(43)54(47,3)4/h5-32H,1-4H3/b6-5-,7-5-,8-6-,15-7+,16-8+,36-15+,37-16+,38-36+,39-37+
InChIKeyDNDNGNDGTCXUND-XWSMEKQTSA-N
XLogP14.96
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.91
LogP ≤ 514.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 19-[5-(9,9-dimethylfluoren-2-yl)benzo[10]annulen-12-yl]-23,23-dimethyl-3-oxahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17(22),18,20-undecaene with MolForge

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Related Compounds

23,23-dimethyl-3-oxahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
CID 118545802
19-[12-[3-ethyl-4-(2-ethylphenyl)phenyl]benzo[10]annulen-5-yl]-23,23-dimethyl-3-oxahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17(22),18,20-undecaene
CID 167022445
4-dibenzofuran-4-yl-6-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-2-phenylpyrimidine
CID 168779102
23,23-dimethyl-20-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-3-oxahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17(22),18,20-undecaene
CID 130211951
11-(9,9-dimethylfluoren-2-yl)-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
CID 130213739
18,18,21,21-tetramethyl-24-pyren-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
CID 139476744
N-(3-dibenzofuran-4-ylphenyl)-N-[3-(9,9-dimethyl-7-phenylfluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 168839606
3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene
CID 123750058
3,3,34,34-tetramethyl-6,31-bis(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)-8,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.09,14.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4(16),5,7(15),9,11,13,18,21(33),22(30),23,25,27,31-pentadecaene
CID 134557023
1-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 170658075
2-[4-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[4-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 165103205
7,7-dimethylfluoreno[2,3-b][1]benzofuran;7,7-dimethylfluoreno[4,3-b][1]benzofuran;12,12-dimethylfluoreno[1,2-b][1]benzofuran;12,12-dimethylfluoreno[2,1-b][1]benzofuran
CID 159580171

Frequently Asked Questions

What is the IUPAC name of 19-[5-(9,9-dimethylfluoren-2-yl)benzo[10]annulen-12-yl]-23,23-dimethyl-3-oxahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17(22),18,20-undecaene?
The IUPAC name of 19-[5-(9,9-dimethylfluoren-2-yl)benzo[10]annulen-12-yl]-23,23-dimethyl-3-oxahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17(22),18,20-undecaene (CID 163592615) is 19-[5-(9,9-dimethylfluoren-2-yl)benzo[10]annulen-12-yl]-23,23-dimethyl-3-oxahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17(22),18,20-undecaene.
What is the SMILES notation for 19-[5-(9,9-dimethylfluoren-2-yl)benzo[10]annulen-12-yl]-23,23-dimethyl-3-oxahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17(22),18,20-undecaene?
The canonical SMILES for 19-[5-(9,9-dimethylfluoren-2-yl)benzo[10]annulen-12-yl]-23,23-dimethyl-3-oxahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17(22),18,20-undecaene is CC1(C)c2ccccc2-c2ccc(-c3ccccccc(-c4ccc5c(c4)-c4ccc6ccc7c8ccccc8oc7c6c4C5(C)C)c4ccccc34)cc21.
What is the InChIKey of 19-[5-(9,9-dimethylfluoren-2-yl)benzo[10]annulen-12-yl]-23,23-dimethyl-3-oxahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17(22),18,20-undecaene?
The InChIKey is DNDNGNDGTCXUND-XWSMEKQTSA-N. The full InChI is InChI=1S/C54H40O/c1-53(2)46-21-13-11-19-40(46)41-27-25-35(32-48(41)53)37-16-8-6-5-7-15-36(38-17-9-10-18-39(37)38)34-26-30-47-45(31-34)43-28-23-33-24-29-44-42-20-12-14-22-49(42)55-52(44)50(33)51(43)54(47,3)4/h5-32H,1-4H3/b6-5-,7-5-,8-6-,15-7+,16-8+,36-15+,37-16+,38-36+,39-37+.
What are the key properties of 19-[5-(9,9-dimethylfluoren-2-yl)benzo[10]annulen-12-yl]-23,23-dimethyl-3-oxahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17(22),18,20-undecaene?
19-[5-(9,9-dimethylfluoren-2-yl)benzo[10]annulen-12-yl]-23,23-dimethyl-3-oxahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17(22),18,20-undecaene has a molecular weight of 704.91 g/mol, XLogP of 14.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[5-(9,9-dimethylfluoren-2-yl)benzo[10]annulen-12-yl]-23,23-dimethyl-3-oxahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17(22),18,20-undecaene is sourced from PubChem (CID 163592615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).