20-[4-[12-(4a,8a-dihydronaphthalen-1-yl)benzo[10]annulen-5-yl]naphthalen-1-yl]-24-oxa-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene

C56H36OS — CID 130213801

IUPAC20-[4-[12-(4a,8a-dihydronaphthalen-1-yl)benzo[10]annulen-5-yl]naphthalen-1-yl]-24-oxa-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene
SMILESC1=CC2C=CC=C(c3ccccccc(-c4ccc(-c5ccc6oc7c(c6c5)c5ccccc5c5sc6ccccc6c75)c5ccccc45)c4ccccc34)C2C=C1
InChIInChI=1S/C56H36OS/c1-2-4-20-45(44-24-10-9-23-43(44)41(19-3-1)40-28-15-17-35-16-5-6-18-37(35)40)46-32-31-38(39-21-7-8-22-42(39)46)36-30-33-51-50(34-36)53-47-25-11-12-26-48(47)56-54(55(53)57-51)49-27-13-14-29-52(49)58-56/h1-35,37H/b2-1-,3-1-,4-2-,19-3+,20-4+,41-19+,43-41+,45-20-,45-44+
InChIKeyZWDCBTAXRADFBN-FORZMQITSA-N
MW756.97 g/mol
LogP16.18
Rot. Bonds3

About 20-[4-[12-(4a,8a-dihydronaphthalen-1-yl)benzo[10]annulen-5-yl]naphthalen-1-yl]-24-oxa-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene

20-[4-[12-(4a,8a-dihydronaphthalen-1-yl)benzo[10]annulen-5-yl]naphthalen-1-yl]-24-oxa-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene (PubChem CID 130213801) has the molecular formula C56H36OS and a molecular weight of 756.97 g/mol. Its IUPAC name is 20-[4-[12-(4a,8a-dihydronaphthalen-1-yl)benzo[10]annulen-5-yl]naphthalen-1-yl]-24-oxa-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene.

Molecular Properties

Compound Name20-[4-[12-(4a,8a-dihydronaphthalen-1-yl)benzo[10]annulen-5-yl]naphthalen-1-yl]-24-oxa-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene
PubChem CID130213801
Molecular FormulaC56H36OS
Molecular Weight756.97 g/mol
Exact Mass756.25
IUPAC Name20-[4-[12-(4a,8a-dihydronaphthalen-1-yl)benzo[10]annulen-5-yl]naphthalen-1-yl]-24-oxa-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene
SMILESC1=CC2C=CC=C(c3ccccccc(-c4ccc(-c5ccc6oc7c(c6c5)c5ccccc5c5sc6ccccc6c75)c5ccccc45)c4ccccc34)C2C=C1
InChIInChI=1S/C56H36OS/c1-2-4-20-45(44-24-10-9-23-43(44)41(19-3-1)40-28-15-17-35-16-5-6-18-37(35)40)46-32-31-38(39-21-7-8-22-42(39)46)36-30-33-51-50(34-36)53-47-25-11-12-26-48(47)56-54(55(53)57-51)49-27-13-14-29-52(49)58-56/h1-35,37H/b2-1-,3-1-,4-2-,19-3+,20-4+,41-19+,43-41+,45-20-,45-44+
InChIKeyZWDCBTAXRADFBN-FORZMQITSA-N
XLogP16.18
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.97
LogP ≤ 516.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 20-[4-[12-(4a,8a-dihydronaphthalen-1-yl)benzo[10]annulen-5-yl]naphthalen-1-yl]-24-oxa-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene with MolForge

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Related Compounds

19-[3-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]phenyl]-15-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene
CID 163679675
20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
CID 89348416
7-[4-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]phenyl]-3-oxa-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
CID 130212778
2-dibenzothiophen-4-yldibenzofuran
CID 137466632
24-dibenzothiophen-4-yl-21-phenyl-9-oxa-18-thia-21-azaheptacyclo[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 118200890
24-(4-dibenzothiophen-4-ylquinazolin-2-yl)-7-phenyl-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 155335704
2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-7-phenylxanthen-9-one
CID 177106363
2,11-di(dibenzothiophen-4-yl)chromeno[2,3-a]xanthene-8,14-dione
CID 170440820
4-(14-dibenzothiophen-2-yltetraphenylen-2-yl)dibenzofuran;2-(6-dibenzothiophen-2-yltetraphenylen-2-yl)dibenzothiophene;2-(6-dibenzothiophen-4-yltetraphenylen-2-yl)dibenzothiophene
CID 160970567
9,21-dioxa-18-thiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 45139849
2-[2-(3-dibenzothiophen-4-ylphenyl)-5-phenylphenyl]-4-phenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 139549065
2,4-di(dibenzothiophen-4-yl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 162485320

Frequently Asked Questions

What is the IUPAC name of 20-[4-[12-(4a,8a-dihydronaphthalen-1-yl)benzo[10]annulen-5-yl]naphthalen-1-yl]-24-oxa-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene?
The IUPAC name of 20-[4-[12-(4a,8a-dihydronaphthalen-1-yl)benzo[10]annulen-5-yl]naphthalen-1-yl]-24-oxa-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene (CID 130213801) is 20-[4-[12-(4a,8a-dihydronaphthalen-1-yl)benzo[10]annulen-5-yl]naphthalen-1-yl]-24-oxa-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene.
What is the SMILES notation for 20-[4-[12-(4a,8a-dihydronaphthalen-1-yl)benzo[10]annulen-5-yl]naphthalen-1-yl]-24-oxa-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene?
The canonical SMILES for 20-[4-[12-(4a,8a-dihydronaphthalen-1-yl)benzo[10]annulen-5-yl]naphthalen-1-yl]-24-oxa-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene is C1=CC2C=CC=C(c3ccccccc(-c4ccc(-c5ccc6oc7c(c6c5)c5ccccc5c5sc6ccccc6c75)c5ccccc45)c4ccccc34)C2C=C1.
What is the InChIKey of 20-[4-[12-(4a,8a-dihydronaphthalen-1-yl)benzo[10]annulen-5-yl]naphthalen-1-yl]-24-oxa-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene?
The InChIKey is ZWDCBTAXRADFBN-FORZMQITSA-N. The full InChI is InChI=1S/C56H36OS/c1-2-4-20-45(44-24-10-9-23-43(44)41(19-3-1)40-28-15-17-35-16-5-6-18-37(35)40)46-32-31-38(39-21-7-8-22-42(39)46)36-30-33-51-50(34-36)53-47-25-11-12-26-48(47)56-54(55(53)57-51)49-27-13-14-29-52(49)58-56/h1-35,37H/b2-1-,3-1-,4-2-,19-3+,20-4+,41-19+,43-41+,45-20-,45-44+.
What are the key properties of 20-[4-[12-(4a,8a-dihydronaphthalen-1-yl)benzo[10]annulen-5-yl]naphthalen-1-yl]-24-oxa-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene?
20-[4-[12-(4a,8a-dihydronaphthalen-1-yl)benzo[10]annulen-5-yl]naphthalen-1-yl]-24-oxa-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene has a molecular weight of 756.97 g/mol, XLogP of 16.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[4-[12-(4a,8a-dihydronaphthalen-1-yl)benzo[10]annulen-5-yl]naphthalen-1-yl]-24-oxa-9-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene is sourced from PubChem (CID 130213801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).