8,23-diphenyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2,4,6(10),7,11,13,17,19,21(25),26,28-dodecaene

C38H22S4 — CID 146356883

IUPAC8,23-diphenyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2,4,6(10),7,11,13,17,19,21(25),26,28-dodecaene
SMILESc1ccc(-c2cc3cc4cc5c(cc4cc3s2)sc2c3cc4cc6c(cc4cc3sc52)SC(c2ccccc2)C6)cc1
InChIInChI=1S/C38H22S4/c1-3-7-21(8-4-1)31-19-27-11-23-13-29-35(17-25(23)15-33(27)39-31)41-38-30-14-24-12-28-20-32(22-9-5-2-6-10-22)40-34(28)16-26(24)18-36(30)42-37(29)38/h1-19,32H,20H2
InChIKeyQNQAVFSEBHXCDD-UHFFFAOYSA-N
MW606.86 g/mol
LogP12.85
Rot. Bonds2

About 8,23-diphenyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2,4,6(10),7,11,13,17,19,21(25),26,28-dodecaene

8,23-diphenyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2,4,6(10),7,11,13,17,19,21(25),26,28-dodecaene (PubChem CID 146356883) has the molecular formula C38H22S4 and a molecular weight of 606.86 g/mol. Its IUPAC name is 8,23-diphenyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2,4,6(10),7,11,13,17,19,21(25),26,28-dodecaene.

Molecular Properties

Compound Name8,23-diphenyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2,4,6(10),7,11,13,17,19,21(25),26,28-dodecaene
PubChem CID146356883
Molecular FormulaC38H22S4
Molecular Weight606.86 g/mol
Exact Mass606.06
IUPAC Name8,23-diphenyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2,4,6(10),7,11,13,17,19,21(25),26,28-dodecaene
SMILESc1ccc(-c2cc3cc4cc5c(cc4cc3s2)sc2c3cc4cc6c(cc4cc3sc52)SC(c2ccccc2)C6)cc1
InChIInChI=1S/C38H22S4/c1-3-7-21(8-4-1)31-19-27-11-23-13-29-35(17-25(23)15-33(27)39-31)41-38-30-14-24-12-28-20-32(22-9-5-2-6-10-22)40-34(28)16-26(24)18-36(30)42-37(29)38/h1-19,32H,20H2
InChIKeyQNQAVFSEBHXCDD-UHFFFAOYSA-N
XLogP12.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.86
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8,23-diphenyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2,4,6(10),7,11,13,17,19,21(25),26,28-dodecaene with MolForge

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Related Compounds

6-[6-(2-phenyl-1-benzothiophen-6-yl)naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 167364033
7-[6-(2-phenyl-1-benzothiophen-5-yl)naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 167363996
5-phenyl-12-(5-phenyl-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaen-12-yl)-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaene
CID 118593179
6,16-bis[4-(4-phenylphenyl)phenyl]-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene
CID 164729603
6-phenyl-16-[4-(4-phenylphenyl)phenyl]-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
CID 164729633
7-[6-[2-(1-benzothiophen-2-yl)-1-benzothiophen-6-yl]naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 167363981
7-phenyl-2-[2,3,5,6-tetrafluoro-4-(7-phenyl-[1]benzothiolo[5,6-f][1]benzothiol-2-yl)phenyl]-[1]benzothiolo[5,6-f][1]benzothiole
CID 170275022
2-[2-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 156519656
6,17-bis(2-fluorophenyl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene
CID 138554882
2-phenyl-7-(2-phenyl-[1]benzothiolo[5,6-b][1]benzothiol-7-yl)-[1]benzothiolo[5,6-b][1]benzothiole;2-phenyl-7-(2-phenyl-[1]benzothiolo[6,5-b][1]benzothiol-7-yl)-[1]benzothiolo[6,5-b][1]benzothiole;3-phenyl-8-(3-phenylnaphtho[3,2-b][1]benzothiol-8-yl)naphtho[2,3-b][1]benzothiole;3-phenyl-9-(3-phenylnaphtho[1,2-b][1]benzothiol-9-yl)naphtho[1,2-b][1]benzothiole;3-phenyl-9-(3-phenylnaphtho[2,3-b][1]benzothiol-9-yl)naphtho[2,3-b][1]benzothiole;8-phenyl-3-(8-phenylnaphtho[2,3-b][1]benzothiol-3-yl)naphtho[2,3-b][1]benzothiole;12-phenyl-5-(12-phenyl-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaen-5-yl)-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaene
CID 158816059
6-(4-methylphenyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene
CID 146620994
7-(4-pyren-2-ylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 167351626

Frequently Asked Questions

What is the IUPAC name of 8,23-diphenyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2,4,6(10),7,11,13,17,19,21(25),26,28-dodecaene?
The IUPAC name of 8,23-diphenyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2,4,6(10),7,11,13,17,19,21(25),26,28-dodecaene (CID 146356883) is 8,23-diphenyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2,4,6(10),7,11,13,17,19,21(25),26,28-dodecaene.
What is the SMILES notation for 8,23-diphenyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2,4,6(10),7,11,13,17,19,21(25),26,28-dodecaene?
The canonical SMILES for 8,23-diphenyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2,4,6(10),7,11,13,17,19,21(25),26,28-dodecaene is c1ccc(-c2cc3cc4cc5c(cc4cc3s2)sc2c3cc4cc6c(cc4cc3sc52)SC(c2ccccc2)C6)cc1.
What is the InChIKey of 8,23-diphenyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2,4,6(10),7,11,13,17,19,21(25),26,28-dodecaene?
The InChIKey is QNQAVFSEBHXCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22S4/c1-3-7-21(8-4-1)31-19-27-11-23-13-29-35(17-25(23)15-33(27)39-31)41-38-30-14-24-12-28-20-32(22-9-5-2-6-10-22)40-34(28)16-26(24)18-36(30)42-37(29)38/h1-19,32H,20H2.
What are the key properties of 8,23-diphenyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2,4,6(10),7,11,13,17,19,21(25),26,28-dodecaene?
8,23-diphenyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2,4,6(10),7,11,13,17,19,21(25),26,28-dodecaene has a molecular weight of 606.86 g/mol, XLogP of 12.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,23-diphenyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2,4,6(10),7,11,13,17,19,21(25),26,28-dodecaene is sourced from PubChem (CID 146356883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).