(14S,15S)-14,15-dibromo-3-methyltetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene

C21H16Br2 — CID 95240162

IUPAC(14S,15S)-14,15-dibromo-3-methyltetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene
SMILESCc1cccc2c1-c1ccccc1[C@H](Br)[C@@H](Br)c1ccccc1-2
InChIInChI=1S/C21H16Br2/c1-13-7-6-12-15-14-8-2-4-10-17(14)20(22)21(23)18-11-5-3-9-16(18)19(13)15/h2-12,20-21H,1H3/t20-,21-/m0/s1
InChIKeySOUDCZZCCSUUMO-SFTDATJTSA-N
MW428.17 g/mol
LogP7.21
Rot. Bonds

About (14S,15S)-14,15-dibromo-3-methyltetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene

(14S,15S)-14,15-dibromo-3-methyltetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene (PubChem CID 95240162) has the molecular formula C21H16Br2 and a molecular weight of 428.17 g/mol. Its IUPAC name is (14S,15S)-14,15-dibromo-3-methyltetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene.

Molecular Properties

Compound Name(14S,15S)-14,15-dibromo-3-methyltetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene
PubChem CID95240162
Molecular FormulaC21H16Br2
Molecular Weight428.17 g/mol
Exact Mass425.96
IUPAC Name(14S,15S)-14,15-dibromo-3-methyltetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene
SMILESCc1cccc2c1-c1ccccc1[C@H](Br)[C@@H](Br)c1ccccc1-2
InChIInChI=1S/C21H16Br2/c1-13-7-6-12-15-14-8-2-4-10-17(14)20(22)21(23)18-11-5-3-9-16(18)19(13)15/h2-12,20-21H,1H3/t20-,21-/m0/s1
InChIKeySOUDCZZCCSUUMO-SFTDATJTSA-N
XLogP7.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.17
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (14S,15S)-14,15-dibromo-3-methyltetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S,15S)-14,15-dibromo-3-methyltetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene?
The IUPAC name of (14S,15S)-14,15-dibromo-3-methyltetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene (CID 95240162) is (14S,15S)-14,15-dibromo-3-methyltetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene.
What is the SMILES notation for (14S,15S)-14,15-dibromo-3-methyltetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene?
The canonical SMILES for (14S,15S)-14,15-dibromo-3-methyltetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene is Cc1cccc2c1-c1ccccc1[C@H](Br)[C@@H](Br)c1ccccc1-2.
What is the InChIKey of (14S,15S)-14,15-dibromo-3-methyltetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene?
The InChIKey is SOUDCZZCCSUUMO-SFTDATJTSA-N. The full InChI is InChI=1S/C21H16Br2/c1-13-7-6-12-15-14-8-2-4-10-17(14)20(22)21(23)18-11-5-3-9-16(18)19(13)15/h2-12,20-21H,1H3/t20-,21-/m0/s1.
What are the key properties of (14S,15S)-14,15-dibromo-3-methyltetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene?
(14S,15S)-14,15-dibromo-3-methyltetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene has a molecular weight of 428.17 g/mol, XLogP of 7.21, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (14S,15S)-14,15-dibromo-3-methyltetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene is sourced from PubChem (CID 95240162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).