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

C50H28S — CID 154600322

IUPAC10-(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
SMILESc1ccc(-c2ccc3ccc4c(-c5cc6sc7ccc8c9ccccc9c9ccccc9c8c7c6c6ccccc56)ccc5ccc2c3c54)cc1
InChIInChI=1S/C50H28S/c1-2-10-29(11-3-1)32-22-18-30-21-25-41-37(23-19-31-20-24-40(32)46(30)47(31)41)43-28-45-49(39-17-9-7-15-36(39)43)50-44(51-45)27-26-42-35-14-5-4-12-33(35)34-13-6-8-16-38(34)48(42)50/h1-28H
InChIKeyQDSPMKAKFDYYQV-UHFFFAOYSA-N
MW660.84 g/mol
LogP14.90
Rot. Bonds2

About 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

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 (PubChem CID 154600322) has the molecular formula C50H28S and a molecular weight of 660.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-(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
PubChem CID154600322
Molecular FormulaC50H28S
Molecular Weight660.84 g/mol
Exact Mass660.19
IUPAC Name10-(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
SMILESc1ccc(-c2ccc3ccc4c(-c5cc6sc7ccc8c9ccccc9c9ccccc9c8c7c6c6ccccc56)ccc5ccc2c3c54)cc1
InChIInChI=1S/C50H28S/c1-2-10-29(11-3-1)32-22-18-30-21-25-41-37(23-19-31-20-24-40(32)46(30)47(31)41)43-28-45-49(39-17-9-7-15-36(39)43)50-44(51-45)27-26-42-35-14-5-4-12-33(35)34-13-6-8-16-38(34)48(42)50/h1-28H
InChIKeyQDSPMKAKFDYYQV-UHFFFAOYSA-N
XLogP14.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.84
LogP ≤ 514.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-(6-phenylpyren-1-yl)-8-pyren-1-yldibenzothiophene
CID 59758450
2-[3-(6-phenylpyren-1-yl)phenyl]dibenzothiophene
CID 59758526
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
2-pyren-1-yl-8-(4-pyren-1-ylnaphthalen-1-yl)dibenzothiophene
CID 59758494
1,6-di(phenanthren-9-yl)-3-(4-phenylphenyl)pyrene
CID 123971981
1-phenanthren-9-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene
CID 59391009
2-(6-dibenzothiophen-2-yl-3,8-diphenylpyren-1-yl)dibenzothiophene;2-[3,6-di(dibenzothiophen-2-yl)-8-dibenzothiophen-3-ylpyren-1-yl]dibenzothiophene;3,7-di(pyren-1-yl)dibenzothiophene
CID 158188631
1,3,6-tris(4-phenylphenyl)pyrene
CID 123689600
10-thiaheptacyclo[15.12.0.02,14.03,11.04,9.018,23.024,29]nonacosa-1(17),2(14),3(11),4,6,8,12,15,18,20,22,24,26,28-tetradecaene
CID 13409695
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene
CID 123229055
1,6-bis(4-phenylnaphthalen-1-yl)-3,8-bis(2-phenylphenyl)pyrene
CID 59391228

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc3ccc4c(-c5cc6sc7ccc8c9ccccc9c9ccccc9c8c7c6c6ccccc56)ccc5ccc2c3c54)cc1.
What is the InChIKey of 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?
The InChIKey is QDSPMKAKFDYYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28S/c1-2-10-29(11-3-1)32-22-18-30-21-25-41-37(23-19-31-20-24-40(32)46(30)47(31)41)43-28-45-49(39-17-9-7-15-36(39)43)50-44(51-45)27-26-42-35-14-5-4-12-33(35)34-13-6-8-16-38(34)48(42)50/h1-28H.
What are the key properties of 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?
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 has a molecular weight of 660.84 g/mol, XLogP of 14.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154600322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).