3,8,15-tribenzyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2,4(14),5(30),6,8,10,12,15,17,19,21,23,25(29),26-pentadecaene

C51H34 — CID 58068188

IUPAC3,8,15-tribenzyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2,4(14),5(30),6,8,10,12,15,17,19,21,23,25(29),26-pentadecaene
SMILESc1ccc(Cc2ccc3c4c(Cc5ccccc5)c5c(cc6c7ccccc7c7cccc5c76)c(Cc5ccccc5)c4c4cccc2c43)cc1
InChIInChI=1S/C51H34/c1-4-14-32(15-5-1)28-35-26-27-42-47-36(35)22-12-25-41(47)50-43(29-33-16-6-2-7-17-33)45-31-44-38-21-11-10-20-37(38)39-23-13-24-40(48(39)44)49(45)46(51(42)50)30-34-18-8-3-9-19-34/h1-27,31H,28-30H2
InChIKeyZRVKNWHXIMRHMF-UHFFFAOYSA-N
MW646.83 g/mol
LogP13.41
Rot. Bonds6

About 3,8,15-tribenzyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2,4(14),5(30),6,8,10,12,15,17,19,21,23,25(29),26-pentadecaene

3,8,15-tribenzyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2,4(14),5(30),6,8,10,12,15,17,19,21,23,25(29),26-pentadecaene (PubChem CID 58068188) has the molecular formula C51H34 and a molecular weight of 646.83 g/mol. Its IUPAC name is 3,8,15-tribenzyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2,4(14),5(30),6,8,10,12,15,17,19,21,23,25(29),26-pentadecaene.

Molecular Properties

Compound Name3,8,15-tribenzyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2,4(14),5(30),6,8,10,12,15,17,19,21,23,25(29),26-pentadecaene
PubChem CID58068188
Molecular FormulaC51H34
Molecular Weight646.83 g/mol
Exact Mass646.27
IUPAC Name3,8,15-tribenzyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2,4(14),5(30),6,8,10,12,15,17,19,21,23,25(29),26-pentadecaene
SMILESc1ccc(Cc2ccc3c4c(Cc5ccccc5)c5c(cc6c7ccccc7c7cccc5c76)c(Cc5ccccc5)c4c4cccc2c43)cc1
InChIInChI=1S/C51H34/c1-4-14-32(15-5-1)28-35-26-27-42-47-36(35)22-12-25-41(47)50-43(29-33-16-6-2-7-17-33)45-31-44-38-21-11-10-20-37(38)39-23-13-24-40(48(39)44)49(45)46(51(42)50)30-34-18-8-3-9-19-34/h1-27,31H,28-30H2
InChIKeyZRVKNWHXIMRHMF-UHFFFAOYSA-N
XLogP13.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.83
LogP ≤ 513.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,8,15-tribenzyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2,4(14),5(30),6,8,10,12,15,17,19,21,23,25(29),26-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,8,15-tribenzyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2,4(14),5(30),6,8,10,12,15,17,19,21,23,25(29),26-pentadecaene?
The IUPAC name of 3,8,15-tribenzyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2,4(14),5(30),6,8,10,12,15,17,19,21,23,25(29),26-pentadecaene (CID 58068188) is 3,8,15-tribenzyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2,4(14),5(30),6,8,10,12,15,17,19,21,23,25(29),26-pentadecaene.
What is the SMILES notation for 3,8,15-tribenzyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2,4(14),5(30),6,8,10,12,15,17,19,21,23,25(29),26-pentadecaene?
The canonical SMILES for 3,8,15-tribenzyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2,4(14),5(30),6,8,10,12,15,17,19,21,23,25(29),26-pentadecaene is c1ccc(Cc2ccc3c4c(Cc5ccccc5)c5c(cc6c7ccccc7c7cccc5c76)c(Cc5ccccc5)c4c4cccc2c43)cc1.
What is the InChIKey of 3,8,15-tribenzyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2,4(14),5(30),6,8,10,12,15,17,19,21,23,25(29),26-pentadecaene?
The InChIKey is ZRVKNWHXIMRHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34/c1-4-14-32(15-5-1)28-35-26-27-42-47-36(35)22-12-25-41(47)50-43(29-33-16-6-2-7-17-33)45-31-44-38-21-11-10-20-37(38)39-23-13-24-40(48(39)44)49(45)46(51(42)50)30-34-18-8-3-9-19-34/h1-27,31H,28-30H2.
What are the key properties of 3,8,15-tribenzyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2,4(14),5(30),6,8,10,12,15,17,19,21,23,25(29),26-pentadecaene?
3,8,15-tribenzyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2,4(14),5(30),6,8,10,12,15,17,19,21,23,25(29),26-pentadecaene has a molecular weight of 646.83 g/mol, XLogP of 13.41, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8,15-tribenzyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2,4(14),5(30),6,8,10,12,15,17,19,21,23,25(29),26-pentadecaene is sourced from PubChem (CID 58068188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).