octacyclo[20.7.1.02,21.03,11.04,9.012,20.014,19.026,30]triaconta-1(29),2,4,6,8,11,14,16,18,20,22,24,26(30),27-tetradecaene

C30H18 — CID 86174446

IUPACoctacyclo[20.7.1.02,21.03,11.04,9.012,20.014,19.026,30]triaconta-1(29),2,4,6,8,11,14,16,18,20,22,24,26(30),27-tetradecaene
SMILESc1ccc2c(c1)Cc1c3c(c4c(c1-2)-c1cccc2cccc-4c12)-c1ccccc1C3
InChIInChI=1S/C30H18/c1-3-11-20-18(7-1)15-24-25-16-19-8-2-4-12-21(19)28(25)30-23-14-6-10-17-9-5-13-22(26(17)23)29(30)27(20)24/h1-14H,15-16H2
InChIKeyCTWANCOXOPWUAV-UHFFFAOYSA-N
MW378.47 g/mol
LogP7.63
Rot. Bonds

About octacyclo[20.7.1.02,21.03,11.04,9.012,20.014,19.026,30]triaconta-1(29),2,4,6,8,11,14,16,18,20,22,24,26(30),27-tetradecaene

octacyclo[20.7.1.02,21.03,11.04,9.012,20.014,19.026,30]triaconta-1(29),2,4,6,8,11,14,16,18,20,22,24,26(30),27-tetradecaene (PubChem CID 86174446) has the molecular formula C30H18 and a molecular weight of 378.47 g/mol. Its IUPAC name is octacyclo[20.7.1.02,21.03,11.04,9.012,20.014,19.026,30]triaconta-1(29),2,4,6,8,11,14,16,18,20,22,24,26(30),27-tetradecaene.

Molecular Properties

Compound Nameoctacyclo[20.7.1.02,21.03,11.04,9.012,20.014,19.026,30]triaconta-1(29),2,4,6,8,11,14,16,18,20,22,24,26(30),27-tetradecaene
PubChem CID86174446
Molecular FormulaC30H18
Molecular Weight378.47 g/mol
Exact Mass378.14
IUPAC Nameoctacyclo[20.7.1.02,21.03,11.04,9.012,20.014,19.026,30]triaconta-1(29),2,4,6,8,11,14,16,18,20,22,24,26(30),27-tetradecaene
SMILESc1ccc2c(c1)Cc1c3c(c4c(c1-2)-c1cccc2cccc-4c12)-c1ccccc1C3
InChIInChI=1S/C30H18/c1-3-11-20-18(7-1)15-24-25-16-19-8-2-4-12-21(19)28(25)30-23-14-6-10-17-9-5-13-22(26(17)23)29(30)27(20)24/h1-14H,15-16H2
InChIKeyCTWANCOXOPWUAV-UHFFFAOYSA-N
XLogP7.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze octacyclo[20.7.1.02,21.03,11.04,9.012,20.014,19.026,30]triaconta-1(29),2,4,6,8,11,14,16,18,20,22,24,26(30),27-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of octacyclo[20.7.1.02,21.03,11.04,9.012,20.014,19.026,30]triaconta-1(29),2,4,6,8,11,14,16,18,20,22,24,26(30),27-tetradecaene?
The IUPAC name of octacyclo[20.7.1.02,21.03,11.04,9.012,20.014,19.026,30]triaconta-1(29),2,4,6,8,11,14,16,18,20,22,24,26(30),27-tetradecaene (CID 86174446) is octacyclo[20.7.1.02,21.03,11.04,9.012,20.014,19.026,30]triaconta-1(29),2,4,6,8,11,14,16,18,20,22,24,26(30),27-tetradecaene.
What is the SMILES notation for octacyclo[20.7.1.02,21.03,11.04,9.012,20.014,19.026,30]triaconta-1(29),2,4,6,8,11,14,16,18,20,22,24,26(30),27-tetradecaene?
The canonical SMILES for octacyclo[20.7.1.02,21.03,11.04,9.012,20.014,19.026,30]triaconta-1(29),2,4,6,8,11,14,16,18,20,22,24,26(30),27-tetradecaene is c1ccc2c(c1)Cc1c3c(c4c(c1-2)-c1cccc2cccc-4c12)-c1ccccc1C3.
What is the InChIKey of octacyclo[20.7.1.02,21.03,11.04,9.012,20.014,19.026,30]triaconta-1(29),2,4,6,8,11,14,16,18,20,22,24,26(30),27-tetradecaene?
The InChIKey is CTWANCOXOPWUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18/c1-3-11-20-18(7-1)15-24-25-16-19-8-2-4-12-21(19)28(25)30-23-14-6-10-17-9-5-13-22(26(17)23)29(30)27(20)24/h1-14H,15-16H2.
What are the key properties of octacyclo[20.7.1.02,21.03,11.04,9.012,20.014,19.026,30]triaconta-1(29),2,4,6,8,11,14,16,18,20,22,24,26(30),27-tetradecaene?
octacyclo[20.7.1.02,21.03,11.04,9.012,20.014,19.026,30]triaconta-1(29),2,4,6,8,11,14,16,18,20,22,24,26(30),27-tetradecaene has a molecular weight of 378.47 g/mol, XLogP of 7.63, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for octacyclo[20.7.1.02,21.03,11.04,9.012,20.014,19.026,30]triaconta-1(29),2,4,6,8,11,14,16,18,20,22,24,26(30),27-tetradecaene is sourced from PubChem (CID 86174446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).