12,20-dimethylheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17(22),18,20,23,25,27-tridecaene

C30H22 — CID 157347842

IUPAC12,20-dimethylheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17(22),18,20,23,25,27-tridecaene
SMILESCc1ccc2c3c(c4ccccc4c2c1)-c1c(cc(C)c2c1-c1ccccc1C2)C3
InChIInChI=1S/C30H22/c1-17-11-12-23-26(13-17)22-9-5-6-10-24(22)30-27(23)16-20-14-18(2)25-15-19-7-3-4-8-21(19)29(25)28(20)30/h3-14H,15-16H2,1-2H3
InChIKeyIHSBAAISOUAUHQ-UHFFFAOYSA-N
MW382.51 g/mol
LogP7.75
Rot. Bonds

About 12,20-dimethylheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17(22),18,20,23,25,27-tridecaene

12,20-dimethylheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17(22),18,20,23,25,27-tridecaene (PubChem CID 157347842) has the molecular formula C30H22 and a molecular weight of 382.51 g/mol. Its IUPAC name is 12,20-dimethylheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17(22),18,20,23,25,27-tridecaene.

Molecular Properties

Compound Name12,20-dimethylheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17(22),18,20,23,25,27-tridecaene
PubChem CID157347842
Molecular FormulaC30H22
Molecular Weight382.51 g/mol
Exact Mass382.17
IUPAC Name12,20-dimethylheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17(22),18,20,23,25,27-tridecaene
SMILESCc1ccc2c3c(c4ccccc4c2c1)-c1c(cc(C)c2c1-c1ccccc1C2)C3
InChIInChI=1S/C30H22/c1-17-11-12-23-26(13-17)22-9-5-6-10-24(22)30-27(23)16-20-14-18(2)25-15-19-7-3-4-8-21(19)29(25)28(20)30/h3-14H,15-16H2,1-2H3
InChIKeyIHSBAAISOUAUHQ-UHFFFAOYSA-N
XLogP7.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 12,20-dimethylheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17(22),18,20,23,25,27-tridecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 12,20-dimethylheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17(22),18,20,23,25,27-tridecaene?
The IUPAC name of 12,20-dimethylheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17(22),18,20,23,25,27-tridecaene (CID 157347842) is 12,20-dimethylheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17(22),18,20,23,25,27-tridecaene.
What is the SMILES notation for 12,20-dimethylheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17(22),18,20,23,25,27-tridecaene?
The canonical SMILES for 12,20-dimethylheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17(22),18,20,23,25,27-tridecaene is Cc1ccc2c3c(c4ccccc4c2c1)-c1c(cc(C)c2c1-c1ccccc1C2)C3.
What is the InChIKey of 12,20-dimethylheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17(22),18,20,23,25,27-tridecaene?
The InChIKey is IHSBAAISOUAUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22/c1-17-11-12-23-26(13-17)22-9-5-6-10-24(22)30-27(23)16-20-14-18(2)25-15-19-7-3-4-8-21(19)29(25)28(20)30/h3-14H,15-16H2,1-2H3.
What are the key properties of 12,20-dimethylheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17(22),18,20,23,25,27-tridecaene?
12,20-dimethylheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17(22),18,20,23,25,27-tridecaene has a molecular weight of 382.51 g/mol, XLogP of 7.75, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12,20-dimethylheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17(22),18,20,23,25,27-tridecaene is sourced from PubChem (CID 157347842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).