3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),6,8,10,12,15,17,19,21-undecaene-8-thiol

C38H26S — CID 142054041

IUPAC3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),6,8,10,12,15,17,19,21-undecaene-8-thiol
SMILESSC1=C2C=CC=C3c4c(-c5ccccc5)c5c(c(-c6ccccc6)c4C(C=C1)C32)C1=c2c-5cccc2=CCC1
InChIInChI=1S/C38H26S/c39-30-21-20-29-34-25(30)16-9-19-28(34)37-32(23-10-3-1-4-11-23)35-26-17-7-14-22-15-8-18-27(31(22)26)36(35)33(38(29)37)24-12-5-2-6-13-24/h1-7,9-17,19-21,29,34,39H,8,18H2
InChIKeyCDQFILGEFDDELZ-UHFFFAOYSA-N
MW514.69 g/mol
LogP8.19
Rot. Bonds2

About 3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),6,8,10,12,15,17,19,21-undecaene-8-thiol

3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),6,8,10,12,15,17,19,21-undecaene-8-thiol (PubChem CID 142054041) has the molecular formula C38H26S and a molecular weight of 514.69 g/mol. Its IUPAC name is 3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),6,8,10,12,15,17,19,21-undecaene-8-thiol.

Molecular Properties

Compound Name3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),6,8,10,12,15,17,19,21-undecaene-8-thiol
PubChem CID142054041
Molecular FormulaC38H26S
Molecular Weight514.69 g/mol
Exact Mass514.18
IUPAC Name3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),6,8,10,12,15,17,19,21-undecaene-8-thiol
SMILESSC1=C2C=CC=C3c4c(-c5ccccc5)c5c(c(-c6ccccc6)c4C(C=C1)C32)C1=c2c-5cccc2=CCC1
InChIInChI=1S/C38H26S/c39-30-21-20-29-34-25(30)16-9-19-28(34)37-32(23-10-3-1-4-11-23)35-26-17-7-14-22-15-8-18-27(31(22)26)36(35)33(38(29)37)24-12-5-2-6-13-24/h1-7,9-17,19-21,29,34,39H,8,18H2
InChIKeyCDQFILGEFDDELZ-UHFFFAOYSA-N
XLogP8.19
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.69
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),6,8,10,12,15,17,19,21-undecaene-8-thiol with MolForge

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Related Compounds

29-cyclohexa-1,5-dien-1-yl-3,19-diphenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(32),2,4,6,8,10(15),11,16(34),17,19,21,23,26(31),27-tetradecaene
CID 123910999
8-(3,6-ditert-butyl-4a,8a-dihydronaphthalen-1-yl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1,3,5,7,10,12,14,16,18(29),19(24),22,25,27-tridecaene
CID 123498238
29-methyl-3,19-diphenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(32),2,4,6,8,10(15),11,16(34),17,19,21,23,26(31),27-tetradecaene
CID 123988637
2,7-dihydro-1H-benzo[a]phenalene
CID 142298034
1,2,3,4-tetraphenyltetraphenylene
CID 12596759
13-(7,8-dihydronaphthalen-1-yl)-3,19-diphenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(32),2,4,6,8,10(15),11,16(34),17,19,21,23,26(31),27-tetradecaene
CID 123750706
2-(2-phenylcyclohexa-1,5-dien-1-yl)benzenethiol
CID 170288323
2-(2,3-dihydronaphthalen-1-yl)-6,10-dinaphthalen-1-yl-9-phenylanthracene
CID 143986271
9-[12-(2,3-dihydronaphthalen-1-yl)-4a,12a-dihydrobenzo[10]annulen-5-yl]-1,2,4b,8a-tetrahydrophenanthrene
CID 123796505
1-(4-cyclopropyl-3-phenylphenyl)-2,3-dihydronaphthalene
CID 141019438
8-methyl-7,10-diphenyl-3a,10c-dihydrofluoranthene
CID 91553402
N-(2-dibenzofuran-3-ylphenyl)-2-(8-phenyl-2,3-dihydronaphthalen-1-yl)-N-[2-(4-phenylphenyl)phenyl]aniline
CID 170294791

Frequently Asked Questions

What is the IUPAC name of 3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),6,8,10,12,15,17,19,21-undecaene-8-thiol?
The IUPAC name of 3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),6,8,10,12,15,17,19,21-undecaene-8-thiol (CID 142054041) is 3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),6,8,10,12,15,17,19,21-undecaene-8-thiol.
What is the SMILES notation for 3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),6,8,10,12,15,17,19,21-undecaene-8-thiol?
The canonical SMILES for 3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),6,8,10,12,15,17,19,21-undecaene-8-thiol is SC1=C2C=CC=C3c4c(-c5ccccc5)c5c(c(-c6ccccc6)c4C(C=C1)C32)C1=c2c-5cccc2=CCC1.
What is the InChIKey of 3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),6,8,10,12,15,17,19,21-undecaene-8-thiol?
The InChIKey is CDQFILGEFDDELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26S/c39-30-21-20-29-34-25(30)16-9-19-28(34)37-32(23-10-3-1-4-11-23)35-26-17-7-14-22-15-8-18-27(31(22)26)36(35)33(38(29)37)24-12-5-2-6-13-24/h1-7,9-17,19-21,29,34,39H,8,18H2.
What are the key properties of 3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),6,8,10,12,15,17,19,21-undecaene-8-thiol?
3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),6,8,10,12,15,17,19,21-undecaene-8-thiol has a molecular weight of 514.69 g/mol, XLogP of 8.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),6,8,10,12,15,17,19,21-undecaene-8-thiol is sourced from PubChem (CID 142054041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).