17-(4-naphthalen-2-ylphenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene

C45H28S — CID 146578085

IUPAC17-(4-naphthalen-2-ylphenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene
SMILESc1ccc2cc(-c3ccc(C4c5c(c6ccccc6c6ccccc56)Sc5c4c4ccccc4c4ccccc54)cc3)ccc2c1
InChIInChI=1S/C45H28S/c1-2-12-31-27-32(26-23-28(31)11-1)29-21-24-30(25-22-29)41-42-37-17-7-3-13-33(37)35-15-5-9-19-39(35)44(42)46-45-40-20-10-6-16-36(40)34-14-4-8-18-38(34)43(41)45/h1-27,41H
InChIKeyARYIGGCLGSOSDK-UHFFFAOYSA-N
MW600.79 g/mol
LogP12.76
Rot. Bonds2

About 17-(4-naphthalen-2-ylphenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene

17-(4-naphthalen-2-ylphenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene (PubChem CID 146578085) has the molecular formula C45H28S and a molecular weight of 600.79 g/mol. Its IUPAC name is 17-(4-naphthalen-2-ylphenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene.

Molecular Properties

Compound Name17-(4-naphthalen-2-ylphenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene
PubChem CID146578085
Molecular FormulaC45H28S
Molecular Weight600.79 g/mol
Exact Mass600.19
IUPAC Name17-(4-naphthalen-2-ylphenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene
SMILESc1ccc2cc(-c3ccc(C4c5c(c6ccccc6c6ccccc56)Sc5c4c4ccccc4c4ccccc54)cc3)ccc2c1
InChIInChI=1S/C45H28S/c1-2-12-31-27-32(26-23-28(31)11-1)29-21-24-30(25-22-29)41-42-37-17-7-3-13-33(37)35-15-5-9-19-39(35)44(42)46-45-40-20-10-6-16-36(40)34-14-4-8-18-38(34)43(41)45/h1-27,41H
InChIKeyARYIGGCLGSOSDK-UHFFFAOYSA-N
XLogP12.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.79
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 17-(4-naphthalen-2-ylphenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

17-[4-(4-phenylnaphthalen-1-yl)phenyl]-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene
CID 146578653
17-(4-fluorophenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene
CID 146578148
2-(4-phenanthren-2-ylphenyl)-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 146578700
9-naphthalen-2-yl-10-(4-naphthalen-2-ylphenyl)anthracene
CID 21022512
2-(4-dibenzothiophen-3-ylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 146578789
3-(6-naphthalen-2-ylnaphthalen-2-yl)-9-phenylchrysene
CID 123868192
9-(4-naphthalen-2-ylphenyl)-10-[7-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]anthracene
CID 123965396
2-(4-phenanthren-9-ylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 146578169
2-(4-dibenzofuran-3-ylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 146578788
benzo[f]azulene
CID 13065869
2-(3-naphthalen-2-yl-5-triphenylen-2-ylphenyl)triphenylene
CID 123747688
9-naphthalen-2-yl-10-[7-[7-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-2-yl]naphthalen-2-yl]anthracene
CID 172546716

Frequently Asked Questions

What is the IUPAC name of 17-(4-naphthalen-2-ylphenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene?
The IUPAC name of 17-(4-naphthalen-2-ylphenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene (CID 146578085) is 17-(4-naphthalen-2-ylphenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene.
What is the SMILES notation for 17-(4-naphthalen-2-ylphenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene?
The canonical SMILES for 17-(4-naphthalen-2-ylphenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene is c1ccc2cc(-c3ccc(C4c5c(c6ccccc6c6ccccc56)Sc5c4c4ccccc4c4ccccc54)cc3)ccc2c1.
What is the InChIKey of 17-(4-naphthalen-2-ylphenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene?
The InChIKey is ARYIGGCLGSOSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28S/c1-2-12-31-27-32(26-23-28(31)11-1)29-21-24-30(25-22-29)41-42-37-17-7-3-13-33(37)35-15-5-9-19-39(35)44(42)46-45-40-20-10-6-16-36(40)34-14-4-8-18-38(34)43(41)45/h1-27,41H.
What are the key properties of 17-(4-naphthalen-2-ylphenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene?
17-(4-naphthalen-2-ylphenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene has a molecular weight of 600.79 g/mol, XLogP of 12.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-naphthalen-2-ylphenyl)-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene is sourced from PubChem (CID 146578085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).