18-[3-[(2E,3E)-2,3-di(ethylidene)-4-phenylnaphthalen-1-yl]phenyl]-10-oxa-22-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,11,13,15(23),16(21),17,19-undecaene

C48H32OS — CID 130212753

IUPAC18-[3-[(2E,3E)-2,3-di(ethylidene)-4-phenylnaphthalen-1-yl]phenyl]-10-oxa-22-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,11,13,15(23),16(21),17,19-undecaene
SMILESC/C=c1/c(-c2ccccc2)c2ccccc2c(-c2cccc(-c3ccc4sc5cc6cc7c(cc6cc5c4c3)oc3ccccc37)c2)/c1=C/C
InChIInChI=1S/C48H32OS/c1-3-35-36(4-2)48(39-19-9-8-18-38(39)47(35)29-13-6-5-7-14-29)32-16-12-15-30(23-32)31-21-22-45-41(24-31)42-26-33-27-44-40(25-34(33)28-46(42)50-45)37-17-10-11-20-43(37)49-44/h3-28H,1-2H3/b35-3+,36-4+
InChIKeySPJLHNTZPRDVJZ-NYTQVBODSA-N
MW656.85 g/mol
LogP12.86
Rot. Bonds3

About 18-[3-[(2E,3E)-2,3-di(ethylidene)-4-phenylnaphthalen-1-yl]phenyl]-10-oxa-22-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,11,13,15(23),16(21),17,19-undecaene

18-[3-[(2E,3E)-2,3-di(ethylidene)-4-phenylnaphthalen-1-yl]phenyl]-10-oxa-22-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,11,13,15(23),16(21),17,19-undecaene (PubChem CID 130212753) has the molecular formula C48H32OS and a molecular weight of 656.85 g/mol. Its IUPAC name is 18-[3-[(2E,3E)-2,3-di(ethylidene)-4-phenylnaphthalen-1-yl]phenyl]-10-oxa-22-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,11,13,15(23),16(21),17,19-undecaene.

Molecular Properties

Compound Name18-[3-[(2E,3E)-2,3-di(ethylidene)-4-phenylnaphthalen-1-yl]phenyl]-10-oxa-22-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,11,13,15(23),16(21),17,19-undecaene
PubChem CID130212753
Molecular FormulaC48H32OS
Molecular Weight656.85 g/mol
Exact Mass656.22
IUPAC Name18-[3-[(2E,3E)-2,3-di(ethylidene)-4-phenylnaphthalen-1-yl]phenyl]-10-oxa-22-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,11,13,15(23),16(21),17,19-undecaene
SMILESC/C=c1/c(-c2ccccc2)c2ccccc2c(-c2cccc(-c3ccc4sc5cc6cc7c(cc6cc5c4c3)oc3ccccc37)c2)/c1=C/C
InChIInChI=1S/C48H32OS/c1-3-35-36(4-2)48(39-19-9-8-18-38(39)47(35)29-13-6-5-7-14-29)32-16-12-15-30(23-32)31-21-22-45-41(24-31)42-26-33-27-44-40(25-34(33)28-46(42)50-45)37-17-10-11-20-43(37)49-44/h3-28H,1-2H3/b35-3+,36-4+
InChIKeySPJLHNTZPRDVJZ-NYTQVBODSA-N
XLogP12.86
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.85
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 18-[3-[(2E,3E)-2,3-di(ethylidene)-4-phenylnaphthalen-1-yl]phenyl]-10-oxa-22-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,11,13,15(23),16(21),17,19-undecaene with MolForge

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Related Compounds

20-(10-phenylanthracen-9-yl)-10-oxa-16-thiahexacyclo[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 163891654
7-[4-(10-phenylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 130185619
7-dibenzothiophen-2-yl-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaene
CID 153303323
2-(10-phenanthren-3-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran;3-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;9-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole;2-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzothiole;8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 158713118
2-[3-[3-[3-[3-[3-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]dibenzofuran
CID 90265513
6-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-10-oxa-22-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene
CID 147777822
18-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene
CID 130190577
6-[3-(10-phenylanthracen-9-yl)phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 122415782
2-(8-dibenzofuran-2-yldibenzothiophen-3-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 139549099
2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 118503421
2-(10-naphtho[2,3-b][1]benzothiol-3-ylanthracen-9-yl)dibenzofuran
CID 118503667
2-[10-[10-(21-thiaheptacyclo[16.11.0.02,11.04,9.012,17.020,28.022,27]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20(28),22(27),23,25-tetradecaen-25-yl)anthracen-9-yl]anthracen-9-yl]dibenzofuran
CID 154595828

Frequently Asked Questions

What is the IUPAC name of 18-[3-[(2E,3E)-2,3-di(ethylidene)-4-phenylnaphthalen-1-yl]phenyl]-10-oxa-22-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,11,13,15(23),16(21),17,19-undecaene?
The IUPAC name of 18-[3-[(2E,3E)-2,3-di(ethylidene)-4-phenylnaphthalen-1-yl]phenyl]-10-oxa-22-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,11,13,15(23),16(21),17,19-undecaene (CID 130212753) is 18-[3-[(2E,3E)-2,3-di(ethylidene)-4-phenylnaphthalen-1-yl]phenyl]-10-oxa-22-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,11,13,15(23),16(21),17,19-undecaene.
What is the SMILES notation for 18-[3-[(2E,3E)-2,3-di(ethylidene)-4-phenylnaphthalen-1-yl]phenyl]-10-oxa-22-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,11,13,15(23),16(21),17,19-undecaene?
The canonical SMILES for 18-[3-[(2E,3E)-2,3-di(ethylidene)-4-phenylnaphthalen-1-yl]phenyl]-10-oxa-22-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,11,13,15(23),16(21),17,19-undecaene is C/C=c1/c(-c2ccccc2)c2ccccc2c(-c2cccc(-c3ccc4sc5cc6cc7c(cc6cc5c4c3)oc3ccccc37)c2)/c1=C/C.
What is the InChIKey of 18-[3-[(2E,3E)-2,3-di(ethylidene)-4-phenylnaphthalen-1-yl]phenyl]-10-oxa-22-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,11,13,15(23),16(21),17,19-undecaene?
The InChIKey is SPJLHNTZPRDVJZ-NYTQVBODSA-N. The full InChI is InChI=1S/C48H32OS/c1-3-35-36(4-2)48(39-19-9-8-18-38(39)47(35)29-13-6-5-7-14-29)32-16-12-15-30(23-32)31-21-22-45-41(24-31)42-26-33-27-44-40(25-34(33)28-46(42)50-45)37-17-10-11-20-43(37)49-44/h3-28H,1-2H3/b35-3+,36-4+.
What are the key properties of 18-[3-[(2E,3E)-2,3-di(ethylidene)-4-phenylnaphthalen-1-yl]phenyl]-10-oxa-22-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,11,13,15(23),16(21),17,19-undecaene?
18-[3-[(2E,3E)-2,3-di(ethylidene)-4-phenylnaphthalen-1-yl]phenyl]-10-oxa-22-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,11,13,15(23),16(21),17,19-undecaene has a molecular weight of 656.85 g/mol, XLogP of 12.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[3-[(2E,3E)-2,3-di(ethylidene)-4-phenylnaphthalen-1-yl]phenyl]-10-oxa-22-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,11,13,15(23),16(21),17,19-undecaene is sourced from PubChem (CID 130212753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).