26-(4-phenanthren-2-ylnaphthalen-1-yl)-13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaene

C52H30S — CID 147403214

IUPAC26-(4-phenanthren-2-ylnaphthalen-1-yl)-13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaene
SMILESc1ccc2c(c1)ccc1cc(-c3ccc(-c4ccc5c(c4)c4ccccc4c4ccc6sc7ccc8ccccc8c7c6c45)c4ccccc34)ccc12
InChIInChI=1S/C52H30S/c1-3-11-36-31(9-1)17-18-33-29-34(19-22-37(33)36)38-24-25-39(42-14-6-5-13-41(38)42)35-20-23-46-47(30-35)44-16-8-7-15-43(44)45-26-28-49-52(50(45)46)51-40-12-4-2-10-32(40)21-27-48(51)53-49/h1-30H
InChIKeyDPDYQFFSCRRZDJ-UHFFFAOYSA-N
MW686.88 g/mol
LogP15.46
Rot. Bonds2

About 26-(4-phenanthren-2-ylnaphthalen-1-yl)-13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaene

26-(4-phenanthren-2-ylnaphthalen-1-yl)-13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaene (PubChem CID 147403214) has the molecular formula C52H30S and a molecular weight of 686.88 g/mol. Its IUPAC name is 26-(4-phenanthren-2-ylnaphthalen-1-yl)-13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaene.

Molecular Properties

Compound Name26-(4-phenanthren-2-ylnaphthalen-1-yl)-13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaene
PubChem CID147403214
Molecular FormulaC52H30S
Molecular Weight686.88 g/mol
Exact Mass686.21
IUPAC Name26-(4-phenanthren-2-ylnaphthalen-1-yl)-13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaene
SMILESc1ccc2c(c1)ccc1cc(-c3ccc(-c4ccc5c(c4)c4ccccc4c4ccc6sc7ccc8ccccc8c7c6c45)c4ccccc34)ccc12
InChIInChI=1S/C52H30S/c1-3-11-36-31(9-1)17-18-33-29-34(19-22-37(33)36)38-24-25-39(42-14-6-5-13-41(38)42)35-20-23-46-47(30-35)44-16-8-7-15-43(44)45-26-28-49-52(50(45)46)51-40-12-4-2-10-32(40)21-27-48(51)53-49/h1-30H
InChIKeyDPDYQFFSCRRZDJ-UHFFFAOYSA-N
XLogP15.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.88
LogP ≤ 515.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 26-(4-phenanthren-2-ylnaphthalen-1-yl)-13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaene with MolForge

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Related Compounds

2-(6-phenanthren-2-ylpyren-1-yl)triphenylene
CID 176846459
2-[4-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphthalen-1-yl]dibenzothiophene
CID 138665918
2-chrysen-6-yl-8-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaen-10-yl)dibenzofuran
CID 164741765
10-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole
CID 155401269
2,7-di(phenanthren-2-yl)triphenylene
CID 58160997
10-(6-phenylpyren-1-yl)-13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
CID 154600322
14,15-bis(6-naphthalen-1-ylnaphthalen-1-yl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 164829390
18-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16(21),17,19,22-undecaene
CID 130186419
2-pyren-1-yl-8-(4-pyren-1-ylnaphthalen-1-yl)dibenzothiophene
CID 59758494
3-(6-chrysen-3-ylnaphthalen-2-yl)perylene
CID 140818378
5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene
CID 130189031
4-phenyl-2-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaen-10-yl)benzo[h]quinazoline
CID 147629543

Frequently Asked Questions

What is the IUPAC name of 26-(4-phenanthren-2-ylnaphthalen-1-yl)-13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaene?
The IUPAC name of 26-(4-phenanthren-2-ylnaphthalen-1-yl)-13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaene (CID 147403214) is 26-(4-phenanthren-2-ylnaphthalen-1-yl)-13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaene.
What is the SMILES notation for 26-(4-phenanthren-2-ylnaphthalen-1-yl)-13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaene?
The canonical SMILES for 26-(4-phenanthren-2-ylnaphthalen-1-yl)-13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaene is c1ccc2c(c1)ccc1cc(-c3ccc(-c4ccc5c(c4)c4ccccc4c4ccc6sc7ccc8ccccc8c7c6c45)c4ccccc34)ccc12.
What is the InChIKey of 26-(4-phenanthren-2-ylnaphthalen-1-yl)-13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaene?
The InChIKey is DPDYQFFSCRRZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30S/c1-3-11-36-31(9-1)17-18-33-29-34(19-22-37(33)36)38-24-25-39(42-14-6-5-13-41(38)42)35-20-23-46-47(30-35)44-16-8-7-15-43(44)45-26-28-49-52(50(45)46)51-40-12-4-2-10-32(40)21-27-48(51)53-49/h1-30H.
What are the key properties of 26-(4-phenanthren-2-ylnaphthalen-1-yl)-13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaene?
26-(4-phenanthren-2-ylnaphthalen-1-yl)-13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaene has a molecular weight of 686.88 g/mol, XLogP of 15.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 26-(4-phenanthren-2-ylnaphthalen-1-yl)-13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaene is sourced from PubChem (CID 147403214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).