17-benzyl-17-[[4-(4-phenylnaphthalen-1-yl)phenyl]methyl]-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

C59H40S — CID 157328465

IUPAC17-benzyl-17-[[4-(4-phenylnaphthalen-1-yl)phenyl]methyl]-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
SMILESc1ccc(CC2(Cc3ccc(-c4ccc(-c5ccccc5)c5ccccc45)cc3)c3c(c4ccccc4c4ccccc34)Sc3c2c2ccccc2c2ccccc32)cc1
InChIInChI=1S/C59H40S/c1-3-17-39(18-4-1)37-59(38-40-31-33-42(34-32-40)44-36-35-43(41-19-5-2-6-20-41)45-21-7-8-22-46(44)45)55-51-27-13-9-23-47(51)49-25-11-15-29-53(49)57(55)60-58-54-30-16-12-26-50(54)48-24-10-14-28-52(48)56(58)59/h1-36H,37-38H2
InChIKeySQMSSVVHXBTHCA-UHFFFAOYSA-N
MW781.04 g/mol
LogP16.02
Rot. Bonds6

About 17-benzyl-17-[[4-(4-phenylnaphthalen-1-yl)phenyl]methyl]-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-benzyl-17-[[4-(4-phenylnaphthalen-1-yl)phenyl]methyl]-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 157328465) has the molecular formula C59H40S and a molecular weight of 781.04 g/mol. Its IUPAC name is 17-benzyl-17-[[4-(4-phenylnaphthalen-1-yl)phenyl]methyl]-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-benzyl-17-[[4-(4-phenylnaphthalen-1-yl)phenyl]methyl]-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 CID157328465
Molecular FormulaC59H40S
Molecular Weight781.04 g/mol
Exact Mass780.29
IUPAC Name17-benzyl-17-[[4-(4-phenylnaphthalen-1-yl)phenyl]methyl]-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
SMILESc1ccc(CC2(Cc3ccc(-c4ccc(-c5ccccc5)c5ccccc45)cc3)c3c(c4ccccc4c4ccccc34)Sc3c2c2ccccc2c2ccccc32)cc1
InChIInChI=1S/C59H40S/c1-3-17-39(18-4-1)37-59(38-40-31-33-42(34-32-40)44-36-35-43(41-19-5-2-6-20-41)45-21-7-8-22-46(44)45)55-51-27-13-9-23-47(51)49-25-11-15-29-53(49)57(55)60-58-54-30-16-12-26-50(54)48-24-10-14-28-52(48)56(58)59/h1-36H,37-38H2
InChIKeySQMSSVVHXBTHCA-UHFFFAOYSA-N
XLogP16.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.04
LogP ≤ 516.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 17-benzyl-17-[[4-(4-phenylnaphthalen-1-yl)phenyl]methyl]-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

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Related Compounds

17-phenyl-17-[4-(4-phenylphenyl)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 146578202
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
1-fluoro-4-(4-phenylphenyl)naphthalene
CID 165394983
1-[3-(chloromethyl)phenyl]-8-phenylphenanthrene
CID 118041833
2-phenyl-2-[4-(4-phenylnaphthalen-1-yl)phenyl]-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 146578983
1-fluoro-4-phenylnaphthalene
CID 46314926
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
9-phenanthren-1-yl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 58194514
[1-[(4-phenylphenyl)methyl]cyclopropyl]methanol
CID 116928854
2-(4-phenylnaphthalen-1-yl)pyrene
CID 140737016
diphenyl-bis[4-(4-phenylnaphthalen-1-yl)phenyl]silane
CID 177495996
7,17,27-tris(4-phenylphenyl)heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3(8),4,6,9,11,13(18),14,16,19,21,23(28),24,26,29-pentadecaene
CID 139812806

Frequently Asked Questions

What is the IUPAC name of 17-benzyl-17-[[4-(4-phenylnaphthalen-1-yl)phenyl]methyl]-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-benzyl-17-[[4-(4-phenylnaphthalen-1-yl)phenyl]methyl]-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 157328465) is 17-benzyl-17-[[4-(4-phenylnaphthalen-1-yl)phenyl]methyl]-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-benzyl-17-[[4-(4-phenylnaphthalen-1-yl)phenyl]methyl]-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-benzyl-17-[[4-(4-phenylnaphthalen-1-yl)phenyl]methyl]-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 c1ccc(CC2(Cc3ccc(-c4ccc(-c5ccccc5)c5ccccc45)cc3)c3c(c4ccccc4c4ccccc34)Sc3c2c2ccccc2c2ccccc32)cc1.
What is the InChIKey of 17-benzyl-17-[[4-(4-phenylnaphthalen-1-yl)phenyl]methyl]-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 SQMSSVVHXBTHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40S/c1-3-17-39(18-4-1)37-59(38-40-31-33-42(34-32-40)44-36-35-43(41-19-5-2-6-20-41)45-21-7-8-22-46(44)45)55-51-27-13-9-23-47(51)49-25-11-15-29-53(49)57(55)60-58-54-30-16-12-26-50(54)48-24-10-14-28-52(48)56(58)59/h1-36H,37-38H2.
What are the key properties of 17-benzyl-17-[[4-(4-phenylnaphthalen-1-yl)phenyl]methyl]-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-benzyl-17-[[4-(4-phenylnaphthalen-1-yl)phenyl]methyl]-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 781.04 g/mol, XLogP of 16.02, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17-benzyl-17-[[4-(4-phenylnaphthalen-1-yl)phenyl]methyl]-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 157328465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).